4-[[[(2S,3S)-2-[(4-chlorophenyl)sulfonylamino]-3-methylpentyl]-(pyridin-3-ylmethyl)amino]methyl]benzoic acid;hydrochloride

C26H31Cl2N3O4S — CID 139608945

IUPAC4-[[[(2S,3S)-2-[(4-chlorophenyl)sulfonylamino]-3-methylpentyl]-(pyridin-3-ylmethyl)amino]methyl]benzoic acid;hydrochloride
SMILESCC[C@H](C)[C@@H](CN(Cc1ccc(C(=O)O)cc1)Cc1cccnc1)NS(=O)(=O)c1ccc(Cl)cc1.Cl
InChIInChI=1S/C26H30ClN3O4S.ClH/c1-3-19(2)25(29-35(33,34)24-12-10-23(27)11-13-24)18-30(17-21-5-4-14-28-15-21)16-20-6-8-22(9-7-20)26(31)32;/h4-15,19,25,29H,3,16-18H2,1-2H3,(H,31,32);1H/t19-,25+;/m0./s1
InChIKeyNTHGZLQMYNTQML-SVZHALOMSA-N
MW552.52 g/mol
LogP5.25
Rot. Bonds12

About 4-[[[(2S,3S)-2-[(4-chlorophenyl)sulfonylamino]-3-methylpentyl]-(pyridin-3-ylmethyl)amino]methyl]benzoic acid;hydrochloride

4-[[[(2S,3S)-2-[(4-chlorophenyl)sulfonylamino]-3-methylpentyl]-(pyridin-3-ylmethyl)amino]methyl]benzoic acid;hydrochloride (PubChem CID 139608945) has the molecular formula C26H31Cl2N3O4S and a molecular weight of 552.52 g/mol. Its IUPAC name is 4-[[[(2S,3S)-2-[(4-chlorophenyl)sulfonylamino]-3-methylpentyl]-(pyridin-3-ylmethyl)amino]methyl]benzoic acid;hydrochloride.

Molecular Properties

Compound Name4-[[[(2S,3S)-2-[(4-chlorophenyl)sulfonylamino]-3-methylpentyl]-(pyridin-3-ylmethyl)amino]methyl]benzoic acid;hydrochloride
PubChem CID139608945
Molecular FormulaC26H31Cl2N3O4S
Molecular Weight552.52 g/mol
Exact Mass551.14
IUPAC Name4-[[[(2S,3S)-2-[(4-chlorophenyl)sulfonylamino]-3-methylpentyl]-(pyridin-3-ylmethyl)amino]methyl]benzoic acid;hydrochloride
SMILESCC[C@H](C)[C@@H](CN(Cc1ccc(C(=O)O)cc1)Cc1cccnc1)NS(=O)(=O)c1ccc(Cl)cc1.Cl
InChIInChI=1S/C26H30ClN3O4S.ClH/c1-3-19(2)25(29-35(33,34)24-12-10-23(27)11-13-24)18-30(17-21-5-4-14-28-15-21)16-20-6-8-22(9-7-20)26(31)32;/h4-15,19,25,29H,3,16-18H2,1-2H3,(H,31,32);1H/t19-,25+;/m0./s1
InChIKeyNTHGZLQMYNTQML-SVZHALOMSA-N
XLogP5.25
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.52
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[2-[(4-chlorophenyl)sulfonylamino]propyl-(pyridin-3-ylmethyl)amino]methyl]benzoic acid
CID 139608893
4-[[[(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutyl]-(pyridin-3-ylmethyl)amino]methyl]benzoic acid
CID 139608988
4-[[[2-[(4-chlorophenyl)sulfonylamino]phenyl]methyl-(pyridin-3-ylmethyl)amino]methyl]benzoic acid
CID 139608942
sodium 4-[[[2-[(4-chlorophenyl)sulfonylamino]-2-(4-phenylphenyl)ethyl]-(pyridin-3-ylmethyl)amino]methyl]benzoate
CID 139608917
4-[[butan-2-yl(pyridin-3-ylmethyl)amino]methyl]benzoic acid
CID 46988991
3-(4-chlorophenyl)sulfonyl-1-[(4-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)urea
CID 17132732
methyl 4-[2-[(4-chlorophenyl)sulfonylamino]-2-pyridin-3-ylethyl]benzoate
CID 15232186
(2S)-N-benzyl-N-butan-2-yl-2-[(4-chlorophenyl)sulfonylamino]propanamide
CID 56536513
(2S,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-methylpentanoic acid
CID 6541721
3-[3-[2-[(4-chlorophenyl)sulfonylamino]propyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid
CID 19711395
1-[(2S)-2-[(4-chlorophenyl)sulfonylamino]propanoyl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 55938622
4-[4-[[(4-phenoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]benzoic acid
CID 139943896

Frequently Asked Questions

What is the IUPAC name of 4-[[[(2S,3S)-2-[(4-chlorophenyl)sulfonylamino]-3-methylpentyl]-(pyridin-3-ylmethyl)amino]methyl]benzoic acid;hydrochloride?
The IUPAC name of 4-[[[(2S,3S)-2-[(4-chlorophenyl)sulfonylamino]-3-methylpentyl]-(pyridin-3-ylmethyl)amino]methyl]benzoic acid;hydrochloride (CID 139608945) is 4-[[[(2S,3S)-2-[(4-chlorophenyl)sulfonylamino]-3-methylpentyl]-(pyridin-3-ylmethyl)amino]methyl]benzoic acid;hydrochloride.
What is the SMILES notation for 4-[[[(2S,3S)-2-[(4-chlorophenyl)sulfonylamino]-3-methylpentyl]-(pyridin-3-ylmethyl)amino]methyl]benzoic acid;hydrochloride?
The canonical SMILES for 4-[[[(2S,3S)-2-[(4-chlorophenyl)sulfonylamino]-3-methylpentyl]-(pyridin-3-ylmethyl)amino]methyl]benzoic acid;hydrochloride is CC[C@H](C)[C@@H](CN(Cc1ccc(C(=O)O)cc1)Cc1cccnc1)NS(=O)(=O)c1ccc(Cl)cc1.Cl.
What is the InChIKey of 4-[[[(2S,3S)-2-[(4-chlorophenyl)sulfonylamino]-3-methylpentyl]-(pyridin-3-ylmethyl)amino]methyl]benzoic acid;hydrochloride?
The InChIKey is NTHGZLQMYNTQML-SVZHALOMSA-N. The full InChI is InChI=1S/C26H30ClN3O4S.ClH/c1-3-19(2)25(29-35(33,34)24-12-10-23(27)11-13-24)18-30(17-21-5-4-14-28-15-21)16-20-6-8-22(9-7-20)26(31)32;/h4-15,19,25,29H,3,16-18H2,1-2H3,(H,31,32);1H/t19-,25+;/m0./s1.
What are the key properties of 4-[[[(2S,3S)-2-[(4-chlorophenyl)sulfonylamino]-3-methylpentyl]-(pyridin-3-ylmethyl)amino]methyl]benzoic acid;hydrochloride?
4-[[[(2S,3S)-2-[(4-chlorophenyl)sulfonylamino]-3-methylpentyl]-(pyridin-3-ylmethyl)amino]methyl]benzoic acid;hydrochloride has a molecular weight of 552.52 g/mol, XLogP of 5.25, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(2S,3S)-2-[(4-chlorophenyl)sulfonylamino]-3-methylpentyl]-(pyridin-3-ylmethyl)amino]methyl]benzoic acid;hydrochloride is sourced from PubChem (CID 139608945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).