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

C17H20N2O4S2 — CID 4680273

IUPACN-(3-methylphenyl)-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide
SMILESCc1cccc(NS(=O)(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c1
InChIInChI=1S/C17H20N2O4S2/c1-14-5-4-6-15(13-14)18-24(20,21)16-7-9-17(10-8-16)25(22,23)19-11-2-3-12-19/h4-10,13,18H,2-3,11-12H2,1H3
InChIKeyUFUDFNVNFKCBIG-UHFFFAOYSA-N
MW380.49 g/mol
LogP2.58
Rot. Bonds5

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

N-(3-methylphenyl)-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide (PubChem CID 4680273) has the molecular formula C17H20N2O4S2 and a molecular weight of 380.49 g/mol. Its IUPAC name is N-(3-methylphenyl)-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide.

Molecular Properties

Compound NameN-(3-methylphenyl)-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide
PubChem CID4680273
Molecular FormulaC17H20N2O4S2
Molecular Weight380.49 g/mol
Exact Mass380.09
IUPAC NameN-(3-methylphenyl)-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide
SMILESCc1cccc(NS(=O)(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c1
InChIInChI=1S/C17H20N2O4S2/c1-14-5-4-6-15(13-14)18-24(20,21)16-7-9-17(10-8-16)25(22,23)19-11-2-3-12-19/h4-10,13,18H,2-3,11-12H2,1H3
InChIKeyUFUDFNVNFKCBIG-UHFFFAOYSA-N
XLogP2.58
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-methylphenyl)-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide?
The IUPAC name of N-(3-methylphenyl)-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide (CID 4680273) is N-(3-methylphenyl)-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide.
What is the SMILES notation for N-(3-methylphenyl)-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide?
The canonical SMILES for N-(3-methylphenyl)-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide is Cc1cccc(NS(=O)(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c1.
What is the InChIKey of N-(3-methylphenyl)-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide?
The InChIKey is UFUDFNVNFKCBIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4S2/c1-14-5-4-6-15(13-14)18-24(20,21)16-7-9-17(10-8-16)25(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-methylphenyl)-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide?
N-(3-methylphenyl)-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide has a molecular weight of 380.49 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylphenyl)-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide is sourced from PubChem (CID 4680273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).