1-methyl-4-[[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]sulfamoyl]pyrrole-2-carboxylic acid

C16H21N3O4S2 — CID 129415210

IUPAC1-methyl-4-[[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]sulfamoyl]pyrrole-2-carboxylic acid
SMILESCn1cc(S(=O)(=O)NC[C@@H](c2cccs2)N2CCCC2)cc1C(=O)O
InChIInChI=1S/C16H21N3O4S2/c1-18-11-12(9-13(18)16(20)21)25(22,23)17-10-14(15-5-4-8-24-15)19-6-2-3-7-19/h4-5,8-9,11,14,17H,2-3,6-7,10H2,1H3,(H,20,21)/t14-/m0/s1
InChIKeySURUMLCEJSDFML-AWEZNQCLSA-N
MW383.50 g/mol
LogP1.90
Rot. Bonds7

About 1-methyl-4-[[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]sulfamoyl]pyrrole-2-carboxylic acid

1-methyl-4-[[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]sulfamoyl]pyrrole-2-carboxylic acid (PubChem CID 129415210) has the molecular formula C16H21N3O4S2 and a molecular weight of 383.50 g/mol. Its IUPAC name is 1-methyl-4-[[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]sulfamoyl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-methyl-4-[[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]sulfamoyl]pyrrole-2-carboxylic acid
PubChem CID129415210
Molecular FormulaC16H21N3O4S2
Molecular Weight383.50 g/mol
Exact Mass383.10
IUPAC Name1-methyl-4-[[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]sulfamoyl]pyrrole-2-carboxylic acid
SMILESCn1cc(S(=O)(=O)NC[C@@H](c2cccs2)N2CCCC2)cc1C(=O)O
InChIInChI=1S/C16H21N3O4S2/c1-18-11-12(9-13(18)16(20)21)25(22,23)17-10-14(15-5-4-8-24-15)19-6-2-3-7-19/h4-5,8-9,11,14,17H,2-3,6-7,10H2,1H3,(H,20,21)/t14-/m0/s1
InChIKeySURUMLCEJSDFML-AWEZNQCLSA-N
XLogP1.90
TPSA91.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-methyl-5-[[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]sulfamoyl]benzoic acid
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CID 55434495
4-nitro-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzenesulfonamide
CID 78786890
4-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide
CID 55353830
4-[[(2R)-2-hydroxypropyl]sulfamoyl]-1-methylpyrrole-2-carboxylic acid
CID 93081616
2-fluoro-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzenesulfonamide
CID 78786892
N-[(2R)-2-piperidin-1-yl-2-thiophen-2-ylethyl]benzamide
CID 34950040
N-[(2S)-2-(azepan-1-yl)-2-thiophen-2-ylethyl]benzamide
CID 35042267
N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]propanamide;hydrochloride
CID 52984652
N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-2-sulfamoylpropanamide
CID 138005791
N-[[2-(azepan-1-yl)-2-thiophen-2-ylethyl]sulfamoyl]cyclopentanamine
CID 110622492
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]benzenesulfonamide
CID 18577861

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]sulfamoyl]pyrrole-2-carboxylic acid?
The IUPAC name of 1-methyl-4-[[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]sulfamoyl]pyrrole-2-carboxylic acid (CID 129415210) is 1-methyl-4-[[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]sulfamoyl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-methyl-4-[[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]sulfamoyl]pyrrole-2-carboxylic acid?
The canonical SMILES for 1-methyl-4-[[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]sulfamoyl]pyrrole-2-carboxylic acid is Cn1cc(S(=O)(=O)NC[C@@H](c2cccs2)N2CCCC2)cc1C(=O)O.
What is the InChIKey of 1-methyl-4-[[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]sulfamoyl]pyrrole-2-carboxylic acid?
The InChIKey is SURUMLCEJSDFML-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H21N3O4S2/c1-18-11-12(9-13(18)16(20)21)25(22,23)17-10-14(15-5-4-8-24-15)19-6-2-3-7-19/h4-5,8-9,11,14,17H,2-3,6-7,10H2,1H3,(H,20,21)/t14-/m0/s1.
What are the key properties of 1-methyl-4-[[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]sulfamoyl]pyrrole-2-carboxylic acid?
1-methyl-4-[[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]sulfamoyl]pyrrole-2-carboxylic acid has a molecular weight of 383.50 g/mol, XLogP of 1.90, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]sulfamoyl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 129415210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).