(3R)-N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-3,4-dimethyl-N-(3-methylphenyl)piperazine-1-sulfonamide;methyl 6-[(N-[(3R)-3,4-dimethylpiperazin-1-yl]sulfonyl-3-methylanilino)methyl]pyridine-3-carboxylate

C42H57N9O7S2 — CID 157321515

IUPAC(3R)-N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-3,4-dimethyl-N-(3-methylphenyl)piperazine-1-sulfonamide;methyl 6-[(N-[(3R)-3,4-dimethylpiperazin-1-yl]sulfonyl-3-methylanilino)methyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(CN(c2cccc(C)c2)S(=O)(=O)N2CCN(C)[C@H](C)C2)nc1.Cc1cccc(N(Cc2ccc(C(=O)CN)cn2)S(=O)(=O)N2CCN(C)[C@H](C)C2)c1
InChIInChI=1S/C21H29N5O3S.C21H28N4O4S/c1-16-5-4-6-20(11-16)26(15-19-8-7-18(13-23-19)21(27)12-22)30(28,29)25-10-9-24(3)17(2)14-25;1-16-6-5-7-20(12-16)25(15-19-9-8-18(13-22-19)21(26)29-4)30(27,28)24-11-10-23(3)17(2)14-24/h4-8,11,13,17H,9-10,12,14-15,22H2,1-3H3;5-9,12-13,17H,10-11,14-15H2,1-4H3/t2*17-/m11/s1
InChIKeyBEFJDXGPBIVCLG-NDMDWDKOSA-N
MW864.11 g/mol
LogP3.48
Rot. Bonds13

About (3R)-N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-3,4-dimethyl-N-(3-methylphenyl)piperazine-1-sulfonamide;methyl 6-[(N-[(3R)-3,4-dimethylpiperazin-1-yl]sulfonyl-3-methylanilino)methyl]pyridine-3-carboxylate

(3R)-N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-3,4-dimethyl-N-(3-methylphenyl)piperazine-1-sulfonamide;methyl 6-[(N-[(3R)-3,4-dimethylpiperazin-1-yl]sulfonyl-3-methylanilino)methyl]pyridine-3-carboxylate (PubChem CID 157321515) has the molecular formula C42H57N9O7S2 and a molecular weight of 864.11 g/mol. Its IUPAC name is (3R)-N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-3,4-dimethyl-N-(3-methylphenyl)piperazine-1-sulfonamide;methyl 6-[(N-[(3R)-3,4-dimethylpiperazin-1-yl]sulfonyl-3-methylanilino)methyl]pyridine-3-carboxylate.

Molecular Properties

Compound Name(3R)-N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-3,4-dimethyl-N-(3-methylphenyl)piperazine-1-sulfonamide;methyl 6-[(N-[(3R)-3,4-dimethylpiperazin-1-yl]sulfonyl-3-methylanilino)methyl]pyridine-3-carboxylate
PubChem CID157321515
Molecular FormulaC42H57N9O7S2
Molecular Weight864.11 g/mol
Exact Mass863.38
IUPAC Name(3R)-N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-3,4-dimethyl-N-(3-methylphenyl)piperazine-1-sulfonamide;methyl 6-[(N-[(3R)-3,4-dimethylpiperazin-1-yl]sulfonyl-3-methylanilino)methyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(CN(c2cccc(C)c2)S(=O)(=O)N2CCN(C)[C@H](C)C2)nc1.Cc1cccc(N(Cc2ccc(C(=O)CN)cn2)S(=O)(=O)N2CCN(C)[C@H](C)C2)c1
InChIInChI=1S/C21H29N5O3S.C21H28N4O4S/c1-16-5-4-6-20(11-16)26(15-19-8-7-18(13-23-19)21(27)12-22)30(28,29)25-10-9-24(3)17(2)14-25;1-16-6-5-7-20(12-16)25(15-19-9-8-18(13-22-19)21(26)29-4)30(27,28)24-11-10-23(3)17(2)14-24/h4-8,11,13,17H,9-10,12,14-15,22H2,1-3H3;5-9,12-13,17H,10-11,14-15H2,1-4H3/t2*17-/m11/s1
InChIKeyBEFJDXGPBIVCLG-NDMDWDKOSA-N
XLogP3.48
TPSA182.89 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500864.11
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze (3R)-N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-3,4-dimethyl-N-(3-methylphenyl)piperazine-1-sulfonamide;methyl 6-[(N-[(3R)-3,4-dimethylpiperazin-1-yl]sulfonyl-3-methylanilino)methyl]pyridine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(3S)-N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-3-methyl-N-(3-methylphenyl)-4-(oxetan-3-yl)piperazine-1-sulfonamide
CID 157393158
tert-butyl (2R)-4-[(5-methoxycarbonyl-2-pyridinyl)methyl-(3-methylphenyl)sulfamoyl]-2-methylpiperazine-1-carboxylate
CID 126545778
6-[(3-chloro-N-[(3R)-3,4-dimethylpiperazin-1-yl]sulfonylanilino)methyl]pyridine-3-carboxylic acid
CID 175179247
(3R)-N-[[5-(hydrazinecarbonyl)-2-pyridinyl]methyl]-3-methyl-N-(3-methylphenyl)-4-(oxetan-3-yl)piperazine-1-sulfonamide
CID 126508745
N-[[5-(hydrazinecarbonyl)-2-pyridinyl]methyl]-3-methyl-N-(3-methylphenyl)-4-(oxetan-3-yl)piperazine-1-sulfonamide
CID 126508121
6-[(3-methyl-N-[(3S)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]sulfonylanilino)methyl]pyridine-3-carboxylic acid
CID 175179230
methyl 6-[(N-[(3R,5S)-4-ethyl-3,5-dimethylpiperazin-1-yl]sulfonylanilino)methyl]pyridine-3-carboxylate
CID 126545796
methyl 6-[(N-cyclohexylsulfonyl-3-methylanilino)methyl]pyridine-3-carboxylate
CID 158475831
N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-N-(3-bromophenyl)ethanesulfonamide;methyl 6-[(3-bromo-N-ethylsulfonylanilino)methyl]pyridine-3-carboxylate
CID 158419806
N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-N-phenylethanesulfonamide;methyl 6-[(N-ethylsulfonylanilino)methyl]pyridine-3-carboxylate
CID 159244347
N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-N-(1-methylindazol-6-yl)ethanesulfonamide;methyl 6-[[ethylsulfonyl-(1-methylindazol-6-yl)amino]methyl]pyridine-3-carboxylate
CID 159949935
N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-N-(1-methylindazol-4-yl)ethanesulfonamide;methyl 6-[[ethylsulfonyl-(1-methylindazol-4-yl)amino]methyl]pyridine-3-carboxylate
CID 162202122

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-3,4-dimethyl-N-(3-methylphenyl)piperazine-1-sulfonamide;methyl 6-[(N-[(3R)-3,4-dimethylpiperazin-1-yl]sulfonyl-3-methylanilino)methyl]pyridine-3-carboxylate?
The IUPAC name of (3R)-N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-3,4-dimethyl-N-(3-methylphenyl)piperazine-1-sulfonamide;methyl 6-[(N-[(3R)-3,4-dimethylpiperazin-1-yl]sulfonyl-3-methylanilino)methyl]pyridine-3-carboxylate (CID 157321515) is (3R)-N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-3,4-dimethyl-N-(3-methylphenyl)piperazine-1-sulfonamide;methyl 6-[(N-[(3R)-3,4-dimethylpiperazin-1-yl]sulfonyl-3-methylanilino)methyl]pyridine-3-carboxylate.
What is the SMILES notation for (3R)-N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-3,4-dimethyl-N-(3-methylphenyl)piperazine-1-sulfonamide;methyl 6-[(N-[(3R)-3,4-dimethylpiperazin-1-yl]sulfonyl-3-methylanilino)methyl]pyridine-3-carboxylate?
The canonical SMILES for (3R)-N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-3,4-dimethyl-N-(3-methylphenyl)piperazine-1-sulfonamide;methyl 6-[(N-[(3R)-3,4-dimethylpiperazin-1-yl]sulfonyl-3-methylanilino)methyl]pyridine-3-carboxylate is COC(=O)c1ccc(CN(c2cccc(C)c2)S(=O)(=O)N2CCN(C)[C@H](C)C2)nc1.Cc1cccc(N(Cc2ccc(C(=O)CN)cn2)S(=O)(=O)N2CCN(C)[C@H](C)C2)c1.
What is the InChIKey of (3R)-N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-3,4-dimethyl-N-(3-methylphenyl)piperazine-1-sulfonamide;methyl 6-[(N-[(3R)-3,4-dimethylpiperazin-1-yl]sulfonyl-3-methylanilino)methyl]pyridine-3-carboxylate?
The InChIKey is BEFJDXGPBIVCLG-NDMDWDKOSA-N. The full InChI is InChI=1S/C21H29N5O3S.C21H28N4O4S/c1-16-5-4-6-20(11-16)26(15-19-8-7-18(13-23-19)21(27)12-22)30(28,29)25-10-9-24(3)17(2)14-25;1-16-6-5-7-20(12-16)25(15-19-9-8-18(13-22-19)21(26)29-4)30(27,28)24-11-10-23(3)17(2)14-24/h4-8,11,13,17H,9-10,12,14-15,22H2,1-3H3;5-9,12-13,17H,10-11,14-15H2,1-4H3/t2*17-/m11/s1.
What are the key properties of (3R)-N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-3,4-dimethyl-N-(3-methylphenyl)piperazine-1-sulfonamide;methyl 6-[(N-[(3R)-3,4-dimethylpiperazin-1-yl]sulfonyl-3-methylanilino)methyl]pyridine-3-carboxylate?
(3R)-N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-3,4-dimethyl-N-(3-methylphenyl)piperazine-1-sulfonamide;methyl 6-[(N-[(3R)-3,4-dimethylpiperazin-1-yl]sulfonyl-3-methylanilino)methyl]pyridine-3-carboxylate has a molecular weight of 864.11 g/mol, XLogP of 3.48, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-3,4-dimethyl-N-(3-methylphenyl)piperazine-1-sulfonamide;methyl 6-[(N-[(3R)-3,4-dimethylpiperazin-1-yl]sulfonyl-3-methylanilino)methyl]pyridine-3-carboxylate is sourced from PubChem (CID 157321515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).