N-[(4-cyanophenyl)methyl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)thiophene-2-sulfonamide

C22H21N3O4S3 — CID 26216114

IUPACN-[(4-cyanophenyl)methyl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)thiophene-2-sulfonamide
SMILESN#Cc1ccc(CN(c2cccc(S(=O)(=O)N3CCCC3)c2)S(=O)(=O)c2cccs2)cc1
InChIInChI=1S/C22H21N3O4S3/c23-16-18-8-10-19(11-9-18)17-25(32(28,29)22-7-4-14-30-22)20-5-3-6-21(15-20)31(26,27)24-12-1-2-13-24/h3-11,14-15H,1-2,12-13,17H2
InChIKeyJMXYVTPYBYUHGQ-UHFFFAOYSA-N
MW487.63 g/mol
LogP3.80
Rot. Bonds7

About N-[(4-cyanophenyl)methyl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)thiophene-2-sulfonamide

N-[(4-cyanophenyl)methyl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)thiophene-2-sulfonamide (PubChem CID 26216114) has the molecular formula C22H21N3O4S3 and a molecular weight of 487.63 g/mol. Its IUPAC name is N-[(4-cyanophenyl)methyl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[(4-cyanophenyl)methyl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)thiophene-2-sulfonamide
PubChem CID26216114
Molecular FormulaC22H21N3O4S3
Molecular Weight487.63 g/mol
Exact Mass487.07
IUPAC NameN-[(4-cyanophenyl)methyl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)thiophene-2-sulfonamide
SMILESN#Cc1ccc(CN(c2cccc(S(=O)(=O)N3CCCC3)c2)S(=O)(=O)c2cccs2)cc1
InChIInChI=1S/C22H21N3O4S3/c23-16-18-8-10-19(11-9-18)17-25(32(28,29)22-7-4-14-30-22)20-5-3-6-21(15-20)31(26,27)24-12-1-2-13-24/h3-11,14-15H,1-2,12-13,17H2
InChIKeyJMXYVTPYBYUHGQ-UHFFFAOYSA-N
XLogP3.80
TPSA98.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.63
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-[(4-cyanophenyl)methyl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)thiophene-2-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(4-cyanophenyl)methyl]-N-(2-methoxyphenyl)thiophene-2-sulfonamide
CID 2089335
4-(azepan-1-ylsulfonyl)-N-(3-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]benzenesulfonamide
CID 1448179
(4-cyanophenyl)methyl 1-thiophen-2-ylsulfonylpiperidine-3-carboxylate
CID 55425432
N-[(4-cyanophenyl)methyl]-N-pyridin-4-ylbenzenesulfonamide
CID 4825964
1-thiophen-2-ylsulfonylpiperidine
CID 765823
3-(4-ethylpiperazin-1-yl)sulfonylbenzonitrile
CID 7975716
4-[[4-(3-bromophenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile
CID 27218772
[4-(4-cyanophenyl)phenyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 4016936
4-piperidin-1-ylsulfonyl-N-(thiophen-2-ylmethyl)-N-[(3,4,5-trimethoxyphenyl)methyl]benzenesulfonamide
CID 1176692
(3-cyanophenyl)methyl 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
CID 7843748
2-[(4-cyanophenyl)methyl-methylamino]-N-(2-ethoxy-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 55628464
3-cyano-N-(4-methoxyphenyl)-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 9301891

Frequently Asked Questions

What is the IUPAC name of N-[(4-cyanophenyl)methyl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)thiophene-2-sulfonamide?
The IUPAC name of N-[(4-cyanophenyl)methyl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)thiophene-2-sulfonamide (CID 26216114) is N-[(4-cyanophenyl)methyl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)thiophene-2-sulfonamide.
What is the SMILES notation for N-[(4-cyanophenyl)methyl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)thiophene-2-sulfonamide?
The canonical SMILES for N-[(4-cyanophenyl)methyl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)thiophene-2-sulfonamide is N#Cc1ccc(CN(c2cccc(S(=O)(=O)N3CCCC3)c2)S(=O)(=O)c2cccs2)cc1.
What is the InChIKey of N-[(4-cyanophenyl)methyl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)thiophene-2-sulfonamide?
The InChIKey is JMXYVTPYBYUHGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4S3/c23-16-18-8-10-19(11-9-18)17-25(32(28,29)22-7-4-14-30-22)20-5-3-6-21(15-20)31(26,27)24-12-1-2-13-24/h3-11,14-15H,1-2,12-13,17H2.
What are the key properties of N-[(4-cyanophenyl)methyl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)thiophene-2-sulfonamide?
N-[(4-cyanophenyl)methyl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)thiophene-2-sulfonamide has a molecular weight of 487.63 g/mol, XLogP of 3.80, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyanophenyl)methyl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)thiophene-2-sulfonamide is sourced from PubChem (CID 26216114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).