2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-[1-[4-(2-chloro-4-pyridinyl)phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide

C32H31Cl3N4O3S — CID 142734303

IUPAC2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-[1-[4-(2-chloro-4-pyridinyl)phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide
SMILESCN(C(=O)CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1)C(CN1CCCC1)c1ccc(-c2ccnc(Cl)c2)cc1
InChIInChI=1S/C32H31Cl3N4O3S/c1-37(30(21-38-17-5-6-18-38)24-11-9-23(10-12-24)25-15-16-36-31(35)19-25)32(40)22-39(26-13-14-28(33)29(34)20-26)43(41,42)27-7-3-2-4-8-27/h2-4,7-16,19-20,30H,5-6,17-18,21-22H2,1H3
InChIKeyDUDMKEOZTXMTDV-UHFFFAOYSA-N
MW658.05 g/mol
LogP7.20
Rot. Bonds10

About 2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-[1-[4-(2-chloro-4-pyridinyl)phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide

2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-[1-[4-(2-chloro-4-pyridinyl)phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide (PubChem CID 142734303) has the molecular formula C32H31Cl3N4O3S and a molecular weight of 658.05 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-[1-[4-(2-chloro-4-pyridinyl)phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-[1-[4-(2-chloro-4-pyridinyl)phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide
PubChem CID142734303
Molecular FormulaC32H31Cl3N4O3S
Molecular Weight658.05 g/mol
Exact Mass656.12
IUPAC Name2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-[1-[4-(2-chloro-4-pyridinyl)phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide
SMILESCN(C(=O)CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1)C(CN1CCCC1)c1ccc(-c2ccnc(Cl)c2)cc1
InChIInChI=1S/C32H31Cl3N4O3S/c1-37(30(21-38-17-5-6-18-38)24-11-9-23(10-12-24)25-15-16-36-31(35)19-25)32(40)22-39(26-13-14-28(33)29(34)20-26)43(41,42)27-7-3-2-4-8-27/h2-4,7-16,19-20,30H,5-6,17-18,21-22H2,1H3
InChIKeyDUDMKEOZTXMTDV-UHFFFAOYSA-N
XLogP7.20
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.05
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-[1-[4-(2-chloro-4-pyridinyl)phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-[1-[4-(2-chloro-4-pyridinyl)phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide (CID 142734303) is 2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-[1-[4-(2-chloro-4-pyridinyl)phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-[1-[4-(2-chloro-4-pyridinyl)phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-[1-[4-(2-chloro-4-pyridinyl)phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide is CN(C(=O)CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1)C(CN1CCCC1)c1ccc(-c2ccnc(Cl)c2)cc1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-[1-[4-(2-chloro-4-pyridinyl)phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide?
The InChIKey is DUDMKEOZTXMTDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31Cl3N4O3S/c1-37(30(21-38-17-5-6-18-38)24-11-9-23(10-12-24)25-15-16-36-31(35)19-25)32(40)22-39(26-13-14-28(33)29(34)20-26)43(41,42)27-7-3-2-4-8-27/h2-4,7-16,19-20,30H,5-6,17-18,21-22H2,1H3.
What are the key properties of 2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-[1-[4-(2-chloro-4-pyridinyl)phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide?
2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-[1-[4-(2-chloro-4-pyridinyl)phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide has a molecular weight of 658.05 g/mol, XLogP of 7.20, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-[1-[4-(2-chloro-4-pyridinyl)phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide is sourced from PubChem (CID 142734303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).