(3S)-N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-3-methyl-N-(3-methylphenyl)-4-(oxetan-3-yl)piperazine-1-sulfonamide

C23H31N5O4S — CID 157393158

IUPAC(3S)-N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-3-methyl-N-(3-methylphenyl)-4-(oxetan-3-yl)piperazine-1-sulfonamide
SMILESCc1cccc(N(Cc2ccc(C(=O)CN)cn2)S(=O)(=O)N2CCN(C3COC3)[C@@H](C)C2)c1
InChIInChI=1S/C23H31N5O4S/c1-17-4-3-5-21(10-17)28(14-20-7-6-19(12-25-20)23(29)11-24)33(30,31)26-8-9-27(18(2)13-26)22-15-32-16-22/h3-7,10,12,18,22H,8-9,11,13-16,24H2,1-2H3/t18-/m0/s1
InChIKeyZFLAGOCPEYCTBT-SFHVURJKSA-N
MW473.60 g/mol
LogP1.19
Rot. Bonds8

About (3S)-N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-3-methyl-N-(3-methylphenyl)-4-(oxetan-3-yl)piperazine-1-sulfonamide

(3S)-N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-3-methyl-N-(3-methylphenyl)-4-(oxetan-3-yl)piperazine-1-sulfonamide (PubChem CID 157393158) has the molecular formula C23H31N5O4S and a molecular weight of 473.60 g/mol. Its IUPAC name is (3S)-N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-3-methyl-N-(3-methylphenyl)-4-(oxetan-3-yl)piperazine-1-sulfonamide.

Molecular Properties

Compound Name(3S)-N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-3-methyl-N-(3-methylphenyl)-4-(oxetan-3-yl)piperazine-1-sulfonamide
PubChem CID157393158
Molecular FormulaC23H31N5O4S
Molecular Weight473.60 g/mol
Exact Mass473.21
IUPAC Name(3S)-N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-3-methyl-N-(3-methylphenyl)-4-(oxetan-3-yl)piperazine-1-sulfonamide
SMILESCc1cccc(N(Cc2ccc(C(=O)CN)cn2)S(=O)(=O)N2CCN(C3COC3)[C@@H](C)C2)c1
InChIInChI=1S/C23H31N5O4S/c1-17-4-3-5-21(10-17)28(14-20-7-6-19(12-25-20)23(29)11-24)33(30,31)26-8-9-27(18(2)13-26)22-15-32-16-22/h3-7,10,12,18,22H,8-9,11,13-16,24H2,1-2H3/t18-/m0/s1
InChIKeyZFLAGOCPEYCTBT-SFHVURJKSA-N
XLogP1.19
TPSA109.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.60
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-[(3-methyl-N-[(3S)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]sulfonylanilino)methyl]pyridine-3-carboxylic acid
CID 175179230
N-[[5-(hydrazinecarbonyl)-2-pyridinyl]methyl]-3-methyl-N-(3-methylphenyl)-4-(oxetan-3-yl)piperazine-1-sulfonamide
CID 126508121
(3R)-N-[[5-(hydrazinecarbonyl)-2-pyridinyl]methyl]-3-methyl-N-(3-methylphenyl)-4-(oxetan-3-yl)piperazine-1-sulfonamide
CID 126508745
(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
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
N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-N-(3-fluorophenyl)-4-(oxetan-3-yl)piperazine-1-carboxamide
CID 158063713
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-(4-methoxyphenyl)-4-(oxetan-3-yl)piperazine-1-carboxamide;methyl 6-[(4-methoxy-N-[4-(oxetan-3-yl)piperazine-1-carbonyl]anilino)methyl]pyridine-3-carboxylate
CID 161129832
N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-N-(3-bromophenyl)ethanesulfonamide;methyl 6-[(3-bromo-N-ethylsulfonylanilino)methyl]pyridine-3-carboxylate
CID 158419806
tert-butyl 4-[[5-(hydrazinecarbonyl)-2-pyridinyl]methyl-(3-methylphenyl)sulfamoyl]piperidine-1-carboxylate
CID 126506125

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-3-methyl-N-(3-methylphenyl)-4-(oxetan-3-yl)piperazine-1-sulfonamide?
The IUPAC name of (3S)-N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-3-methyl-N-(3-methylphenyl)-4-(oxetan-3-yl)piperazine-1-sulfonamide (CID 157393158) is (3S)-N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-3-methyl-N-(3-methylphenyl)-4-(oxetan-3-yl)piperazine-1-sulfonamide.
What is the SMILES notation for (3S)-N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-3-methyl-N-(3-methylphenyl)-4-(oxetan-3-yl)piperazine-1-sulfonamide?
The canonical SMILES for (3S)-N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-3-methyl-N-(3-methylphenyl)-4-(oxetan-3-yl)piperazine-1-sulfonamide is Cc1cccc(N(Cc2ccc(C(=O)CN)cn2)S(=O)(=O)N2CCN(C3COC3)[C@@H](C)C2)c1.
What is the InChIKey of (3S)-N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-3-methyl-N-(3-methylphenyl)-4-(oxetan-3-yl)piperazine-1-sulfonamide?
The InChIKey is ZFLAGOCPEYCTBT-SFHVURJKSA-N. The full InChI is InChI=1S/C23H31N5O4S/c1-17-4-3-5-21(10-17)28(14-20-7-6-19(12-25-20)23(29)11-24)33(30,31)26-8-9-27(18(2)13-26)22-15-32-16-22/h3-7,10,12,18,22H,8-9,11,13-16,24H2,1-2H3/t18-/m0/s1.
What are the key properties of (3S)-N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-3-methyl-N-(3-methylphenyl)-4-(oxetan-3-yl)piperazine-1-sulfonamide?
(3S)-N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-3-methyl-N-(3-methylphenyl)-4-(oxetan-3-yl)piperazine-1-sulfonamide has a molecular weight of 473.60 g/mol, XLogP of 1.19, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-3-methyl-N-(3-methylphenyl)-4-(oxetan-3-yl)piperazine-1-sulfonamide is sourced from PubChem (CID 157393158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).