methyl 6-[(N-[(3R,5S)-4-ethyl-3,5-dimethylpiperazin-1-yl]sulfonylanilino)methyl]pyridine-3-carboxylate

C22H30N4O4S — CID 126545796

IUPACmethyl 6-[(N-[(3R,5S)-4-ethyl-3,5-dimethylpiperazin-1-yl]sulfonylanilino)methyl]pyridine-3-carboxylate
SMILESCCN1[C@H](C)CN(S(=O)(=O)N(Cc2ccc(C(=O)OC)cn2)c2ccccc2)C[C@@H]1C
InChIInChI=1S/C22H30N4O4S/c1-5-25-17(2)14-24(15-18(25)3)31(28,29)26(21-9-7-6-8-10-21)16-20-12-11-19(13-23-20)22(27)30-4/h6-13,17-18H,5,14-16H2,1-4H3/t17-,18+
InChIKeyYVQUTJDYSZCOLL-HDICACEKSA-N
MW446.57 g/mol
LogP2.53
Rot. Bonds7

About methyl 6-[(N-[(3R,5S)-4-ethyl-3,5-dimethylpiperazin-1-yl]sulfonylanilino)methyl]pyridine-3-carboxylate

methyl 6-[(N-[(3R,5S)-4-ethyl-3,5-dimethylpiperazin-1-yl]sulfonylanilino)methyl]pyridine-3-carboxylate (PubChem CID 126545796) has the molecular formula C22H30N4O4S and a molecular weight of 446.57 g/mol. Its IUPAC name is methyl 6-[(N-[(3R,5S)-4-ethyl-3,5-dimethylpiperazin-1-yl]sulfonylanilino)methyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(N-[(3R,5S)-4-ethyl-3,5-dimethylpiperazin-1-yl]sulfonylanilino)methyl]pyridine-3-carboxylate
PubChem CID126545796
Molecular FormulaC22H30N4O4S
Molecular Weight446.57 g/mol
Exact Mass446.20
IUPAC Namemethyl 6-[(N-[(3R,5S)-4-ethyl-3,5-dimethylpiperazin-1-yl]sulfonylanilino)methyl]pyridine-3-carboxylate
SMILESCCN1[C@H](C)CN(S(=O)(=O)N(Cc2ccc(C(=O)OC)cn2)c2ccccc2)C[C@@H]1C
InChIInChI=1S/C22H30N4O4S/c1-5-25-17(2)14-24(15-18(25)3)31(28,29)26(21-9-7-6-8-10-21)16-20-12-11-19(13-23-20)22(27)30-4/h6-13,17-18H,5,14-16H2,1-4H3/t17-,18+
InChIKeyYVQUTJDYSZCOLL-HDICACEKSA-N
XLogP2.53
TPSA83.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 6-[(N-[(3R,5S)-4-ethyl-3,5-dimethylpiperazin-1-yl]sulfonylanilino)methyl]pyridine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 6-[(N-(1-methylpiperidin-4-yl)sulfonylanilino)methyl]pyridine-3-carboxylate
CID 126541031
tert-butyl (2R)-4-[(5-methoxycarbonyl-2-pyridinyl)methyl-(3-methylphenyl)sulfamoyl]-2-methylpiperazine-1-carboxylate
CID 126545778
(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
N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-N-phenylethanesulfonamide;methyl 6-[(N-ethylsulfonylanilino)methyl]pyridine-3-carboxylate
CID 159244347
methyl 4-[(N-[(3R,5S)-3,5-dimethylpiperazin-1-yl]sulfonylanilino)methyl]benzoate;hydrochloride
CID 146221567
6-[(3-chloro-N-[(3R)-3,4-dimethylpiperazin-1-yl]sulfonylanilino)methyl]pyridine-3-carboxylic acid
CID 175179247
methyl 4-[(N-piperidin-1-ylsulfonylanilino)methyl]benzoate
CID 159868704
N-[[5-(hydrazinecarbonyl)-2-pyridinyl]methyl]-1,1-dioxo-N-phenyl-1,4-thiazinane-4-sulfonamide
CID 126509045
methyl 6-[(N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)anilino)methyl]pyridine-3-carboxylate
CID 140894648
6-[(3-methyl-N-[(3S)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]sulfonylanilino)methyl]pyridine-3-carboxylic acid
CID 175179230
2,2-difluoro-N-[2-[6-[(N-(4-methylpiperazin-1-yl)sulfonylanilino)methyl]-3-pyridinyl]-2-oxoethyl]acetamide
CID 158652047
methyl 6-[(N-cyclohexylsulfonyl-3-methylanilino)methyl]pyridine-3-carboxylate
CID 158475831

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(N-[(3R,5S)-4-ethyl-3,5-dimethylpiperazin-1-yl]sulfonylanilino)methyl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[(N-[(3R,5S)-4-ethyl-3,5-dimethylpiperazin-1-yl]sulfonylanilino)methyl]pyridine-3-carboxylate (CID 126545796) is methyl 6-[(N-[(3R,5S)-4-ethyl-3,5-dimethylpiperazin-1-yl]sulfonylanilino)methyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[(N-[(3R,5S)-4-ethyl-3,5-dimethylpiperazin-1-yl]sulfonylanilino)methyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[(N-[(3R,5S)-4-ethyl-3,5-dimethylpiperazin-1-yl]sulfonylanilino)methyl]pyridine-3-carboxylate is CCN1[C@H](C)CN(S(=O)(=O)N(Cc2ccc(C(=O)OC)cn2)c2ccccc2)C[C@@H]1C.
What is the InChIKey of methyl 6-[(N-[(3R,5S)-4-ethyl-3,5-dimethylpiperazin-1-yl]sulfonylanilino)methyl]pyridine-3-carboxylate?
The InChIKey is YVQUTJDYSZCOLL-HDICACEKSA-N. The full InChI is InChI=1S/C22H30N4O4S/c1-5-25-17(2)14-24(15-18(25)3)31(28,29)26(21-9-7-6-8-10-21)16-20-12-11-19(13-23-20)22(27)30-4/h6-13,17-18H,5,14-16H2,1-4H3/t17-,18+.
What are the key properties of methyl 6-[(N-[(3R,5S)-4-ethyl-3,5-dimethylpiperazin-1-yl]sulfonylanilino)methyl]pyridine-3-carboxylate?
methyl 6-[(N-[(3R,5S)-4-ethyl-3,5-dimethylpiperazin-1-yl]sulfonylanilino)methyl]pyridine-3-carboxylate has a molecular weight of 446.57 g/mol, XLogP of 2.53, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(N-[(3R,5S)-4-ethyl-3,5-dimethylpiperazin-1-yl]sulfonylanilino)methyl]pyridine-3-carboxylate is sourced from PubChem (CID 126545796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).