N-(3-methylsulfanylphenyl)-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide

C17H20N2O4S3 — CID 2696922

IUPACN-(3-methylsulfanylphenyl)-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide
SMILESCSc1cccc(NS(=O)(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c1
InChIInChI=1S/C17H20N2O4S3/c1-24-15-6-4-5-14(13-15)18-25(20,21)16-7-9-17(10-8-16)26(22,23)19-11-2-3-12-19/h4-10,13,18H,2-3,11-12H2,1H3
InChIKeyCUJNDBXJZYQJES-UHFFFAOYSA-N
MW412.56 g/mol
LogP2.99
Rot. Bonds6

About N-(3-methylsulfanylphenyl)-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide

N-(3-methylsulfanylphenyl)-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide (PubChem CID 2696922) has the molecular formula C17H20N2O4S3 and a molecular weight of 412.56 g/mol. Its IUPAC name is N-(3-methylsulfanylphenyl)-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide.

Molecular Properties

Compound NameN-(3-methylsulfanylphenyl)-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide
PubChem CID2696922
Molecular FormulaC17H20N2O4S3
Molecular Weight412.56 g/mol
Exact Mass412.06
IUPAC NameN-(3-methylsulfanylphenyl)-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide
SMILESCSc1cccc(NS(=O)(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c1
InChIInChI=1S/C17H20N2O4S3/c1-24-15-6-4-5-14(13-15)18-25(20,21)16-7-9-17(10-8-16)26(22,23)19-11-2-3-12-19/h4-10,13,18H,2-3,11-12H2,1H3
InChIKeyCUJNDBXJZYQJES-UHFFFAOYSA-N
XLogP2.99
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-methylsulfanylphenyl)-3-(4-piperidin-1-ylsulfonylphenyl)thiourea
CID 53489084
N-(3-pyrrolidin-1-ylsulfonylphenyl)benzenesulfonamide
CID 7996091
4-methoxy-N-(3-methylsulfanylphenyl)benzenesulfonamide
CID 836468
4-ethyl-N-(3-methylsulfanylphenyl)benzenesulfonamide
CID 7594474
N-[3-(azepan-1-ylsulfonyl)phenyl]benzenesulfonamide
CID 2919639
N-(2,6-dimethylphenyl)-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide
CID 8504701
3,4-dimethyl-N-(3-piperidin-1-ylsulfonylphenyl)benzenesulfonamide
CID 71903183
(3S)-1-(4-bromophenyl)sulfonyl-N-(3-methylsulfanylphenyl)piperidine-3-carboxamide
CID 1243346
N-(4-fluorophenyl)-4-piperidin-1-ylsulfonylbenzenesulfonamide
CID 134034160
N-(3-methylsulfanylphenyl)-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide
CID 26086762
N-[4-(azepan-1-ylsulfonyl)phenyl]-4-tert-butylbenzenesulfonamide
CID 19684568
[2-(3-methylsulfanylanilino)-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate
CID 55427808

Frequently Asked Questions

What is the IUPAC name of N-(3-methylsulfanylphenyl)-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide?
The IUPAC name of N-(3-methylsulfanylphenyl)-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide (CID 2696922) is N-(3-methylsulfanylphenyl)-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide.
What is the SMILES notation for N-(3-methylsulfanylphenyl)-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide?
The canonical SMILES for N-(3-methylsulfanylphenyl)-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide is CSc1cccc(NS(=O)(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c1.
What is the InChIKey of N-(3-methylsulfanylphenyl)-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide?
The InChIKey is CUJNDBXJZYQJES-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4S3/c1-24-15-6-4-5-14(13-15)18-25(20,21)16-7-9-17(10-8-16)26(22,23)19-11-2-3-12-19/h4-10,13,18H,2-3,11-12H2,1H3.
What are the key properties of N-(3-methylsulfanylphenyl)-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide?
N-(3-methylsulfanylphenyl)-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide has a molecular weight of 412.56 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylsulfanylphenyl)-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide is sourced from PubChem (CID 2696922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).