N-[(4-hydroxypyrrolidin-3-yl)methyl]-1-(4-methylphenyl)sulfonylpyrrole-3-carboxamide;hydrochloride

C17H22ClN3O4S — CID 120946680

IUPACN-[(4-hydroxypyrrolidin-3-yl)methyl]-1-(4-methylphenyl)sulfonylpyrrole-3-carboxamide;hydrochloride
SMILESCc1ccc(S(=O)(=O)n2ccc(C(=O)NCC3CNCC3O)c2)cc1.Cl
InChIInChI=1S/C17H21N3O4S.ClH/c1-12-2-4-15(5-3-12)25(23,24)20-7-6-13(11-20)17(22)19-9-14-8-18-10-16(14)21;/h2-7,11,14,16,18,21H,8-10H2,1H3,(H,19,22);1H
InChIKeySWRLKAXTDKMEEV-UHFFFAOYSA-N
MW399.90 g/mol
LogP0.77
Rot. Bonds5

About N-[(4-hydroxypyrrolidin-3-yl)methyl]-1-(4-methylphenyl)sulfonylpyrrole-3-carboxamide;hydrochloride

N-[(4-hydroxypyrrolidin-3-yl)methyl]-1-(4-methylphenyl)sulfonylpyrrole-3-carboxamide;hydrochloride (PubChem CID 120946680) has the molecular formula C17H22ClN3O4S and a molecular weight of 399.90 g/mol. Its IUPAC name is N-[(4-hydroxypyrrolidin-3-yl)methyl]-1-(4-methylphenyl)sulfonylpyrrole-3-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[(4-hydroxypyrrolidin-3-yl)methyl]-1-(4-methylphenyl)sulfonylpyrrole-3-carboxamide;hydrochloride
PubChem CID120946680
Molecular FormulaC17H22ClN3O4S
Molecular Weight399.90 g/mol
Exact Mass399.10
IUPAC NameN-[(4-hydroxypyrrolidin-3-yl)methyl]-1-(4-methylphenyl)sulfonylpyrrole-3-carboxamide;hydrochloride
SMILESCc1ccc(S(=O)(=O)n2ccc(C(=O)NCC3CNCC3O)c2)cc1.Cl
InChIInChI=1S/C17H21N3O4S.ClH/c1-12-2-4-15(5-3-12)25(23,24)20-7-6-13(11-20)17(22)19-9-14-8-18-10-16(14)21;/h2-7,11,14,16,18,21H,8-10H2,1H3,(H,19,22);1H
InChIKeySWRLKAXTDKMEEV-UHFFFAOYSA-N
XLogP0.77
TPSA100.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.90
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(4-hydroxypyrrolidin-3-yl)methyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 120943334
N-[(2R)-2-(ethylamino)propyl]-1-(4-methylphenyl)sulfonylpyrrole-3-carboxamide
CID 120652815
N-[2-(methylamino)propyl]-1-(4-methylphenyl)sulfonylpyrrole-3-carboxamide
CID 120830377
1-(4-methylphenyl)sulfonyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrole-3-carboxamide
CID 146501048
1-(4-methylphenyl)sulfonyl-N-[(2-methylpyrimidin-5-yl)methyl]pyrrole-3-carboxamide
CID 146501012
N-[(2R)-1-methoxypropan-2-yl]-1-(4-methylphenyl)sulfonylpyrrole-3-carboxamide
CID 95305472
3-[[1-(4-methylphenyl)sulfonylpyrrole-3-carbonyl]amino]butanoic acid
CID 119221019
1-(4-methylphenyl)sulfonyl-N-(pyridin-2-ylmethyl)pyrrole-3-carboxamide
CID 146501073
1-(4-methylphenyl)sulfonyl-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]pyrrole-3-carboxamide
CID 146501054
N-[(4-hydroxypyrrolidin-3-yl)methyl]-1-(4-methylphenyl)sulfonylcyclopentane-1-carboxamide;hydrochloride
CID 120948350
N-[(4-hydroxypyrrolidin-3-yl)methyl]-3-(4-methylphenyl)thiophene-2-carboxamide;hydrochloride
CID 120948558
1-(4-methylphenyl)sulfonyl-N-(2-methylpiperidin-4-yl)pyrrole-3-carboxamide
CID 120600456

Frequently Asked Questions

What is the IUPAC name of N-[(4-hydroxypyrrolidin-3-yl)methyl]-1-(4-methylphenyl)sulfonylpyrrole-3-carboxamide;hydrochloride?
The IUPAC name of N-[(4-hydroxypyrrolidin-3-yl)methyl]-1-(4-methylphenyl)sulfonylpyrrole-3-carboxamide;hydrochloride (CID 120946680) is N-[(4-hydroxypyrrolidin-3-yl)methyl]-1-(4-methylphenyl)sulfonylpyrrole-3-carboxamide;hydrochloride.
What is the SMILES notation for N-[(4-hydroxypyrrolidin-3-yl)methyl]-1-(4-methylphenyl)sulfonylpyrrole-3-carboxamide;hydrochloride?
The canonical SMILES for N-[(4-hydroxypyrrolidin-3-yl)methyl]-1-(4-methylphenyl)sulfonylpyrrole-3-carboxamide;hydrochloride is Cc1ccc(S(=O)(=O)n2ccc(C(=O)NCC3CNCC3O)c2)cc1.Cl.
What is the InChIKey of N-[(4-hydroxypyrrolidin-3-yl)methyl]-1-(4-methylphenyl)sulfonylpyrrole-3-carboxamide;hydrochloride?
The InChIKey is SWRLKAXTDKMEEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4S.ClH/c1-12-2-4-15(5-3-12)25(23,24)20-7-6-13(11-20)17(22)19-9-14-8-18-10-16(14)21;/h2-7,11,14,16,18,21H,8-10H2,1H3,(H,19,22);1H.
What are the key properties of N-[(4-hydroxypyrrolidin-3-yl)methyl]-1-(4-methylphenyl)sulfonylpyrrole-3-carboxamide;hydrochloride?
N-[(4-hydroxypyrrolidin-3-yl)methyl]-1-(4-methylphenyl)sulfonylpyrrole-3-carboxamide;hydrochloride has a molecular weight of 399.90 g/mol, XLogP of 0.77, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-hydroxypyrrolidin-3-yl)methyl]-1-(4-methylphenyl)sulfonylpyrrole-3-carboxamide;hydrochloride is sourced from PubChem (CID 120946680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).