N-[3-(2-methoxyphenyl)propyl]-3-methyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide

C21H26N2O4S — CID 99955331

IUPACN-[3-(2-methoxyphenyl)propyl]-3-methyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
SMILESCOc1ccccc1CCCNS(=O)(=O)c1ccc(N2CCCC2=O)c(C)c1
InChIInChI=1S/C21H26N2O4S/c1-16-15-18(11-12-19(16)23-14-6-10-21(23)24)28(25,26)22-13-5-8-17-7-3-4-9-20(17)27-2/h3-4,7,9,11-12,15,22H,5-6,8,10,13-14H2,1-2H3
InChIKeyUUIDURIEOUYRPD-UHFFFAOYSA-N
MW402.52 g/mol
LogP3.04
Rot. Bonds8

About N-[3-(2-methoxyphenyl)propyl]-3-methyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide

N-[3-(2-methoxyphenyl)propyl]-3-methyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide (PubChem CID 99955331) has the molecular formula C21H26N2O4S and a molecular weight of 402.52 g/mol. Its IUPAC name is N-[3-(2-methoxyphenyl)propyl]-3-methyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[3-(2-methoxyphenyl)propyl]-3-methyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
PubChem CID99955331
Molecular FormulaC21H26N2O4S
Molecular Weight402.52 g/mol
Exact Mass402.16
IUPAC NameN-[3-(2-methoxyphenyl)propyl]-3-methyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
SMILESCOc1ccccc1CCCNS(=O)(=O)c1ccc(N2CCCC2=O)c(C)c1
InChIInChI=1S/C21H26N2O4S/c1-16-15-18(11-12-19(16)23-14-6-10-21(23)24)28(25,26)22-13-5-8-17-7-3-4-9-20(17)27-2/h3-4,7,9,11-12,15,22H,5-6,8,10,13-14H2,1-2H3
InChIKeyUUIDURIEOUYRPD-UHFFFAOYSA-N
XLogP3.04
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2-methoxyphenyl)propyl]-3-methyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide?
The IUPAC name of N-[3-(2-methoxyphenyl)propyl]-3-methyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide (CID 99955331) is N-[3-(2-methoxyphenyl)propyl]-3-methyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide.
What is the SMILES notation for N-[3-(2-methoxyphenyl)propyl]-3-methyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide?
The canonical SMILES for N-[3-(2-methoxyphenyl)propyl]-3-methyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide is COc1ccccc1CCCNS(=O)(=O)c1ccc(N2CCCC2=O)c(C)c1.
What is the InChIKey of N-[3-(2-methoxyphenyl)propyl]-3-methyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide?
The InChIKey is UUIDURIEOUYRPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4S/c1-16-15-18(11-12-19(16)23-14-6-10-21(23)24)28(25,26)22-13-5-8-17-7-3-4-9-20(17)27-2/h3-4,7,9,11-12,15,22H,5-6,8,10,13-14H2,1-2H3.
What are the key properties of N-[3-(2-methoxyphenyl)propyl]-3-methyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide?
N-[3-(2-methoxyphenyl)propyl]-3-methyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide has a molecular weight of 402.52 g/mol, XLogP of 3.04, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-methoxyphenyl)propyl]-3-methyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide is sourced from PubChem (CID 99955331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).