3-chloro-4-methoxy-N-methyl-N-[2-(pyrrolidine-1-carbonyl)-1-benzothiophen-5-yl]benzenesulfonamide

C21H21ClN2O4S2 — CID 92670595

IUPAC3-chloro-4-methoxy-N-methyl-N-[2-(pyrrolidine-1-carbonyl)-1-benzothiophen-5-yl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(C)c2ccc3sc(C(=O)N4CCCC4)cc3c2)cc1Cl
InChIInChI=1S/C21H21ClN2O4S2/c1-23(30(26,27)16-6-7-18(28-2)17(22)13-16)15-5-8-19-14(11-15)12-20(29-19)21(25)24-9-3-4-10-24/h5-8,11-13H,3-4,9-10H2,1-2H3
InChIKeyQJVOEXHMWXPVNF-UHFFFAOYSA-N
MW465.00 g/mol
LogP4.62
Rot. Bonds5

About 3-chloro-4-methoxy-N-methyl-N-[2-(pyrrolidine-1-carbonyl)-1-benzothiophen-5-yl]benzenesulfonamide

3-chloro-4-methoxy-N-methyl-N-[2-(pyrrolidine-1-carbonyl)-1-benzothiophen-5-yl]benzenesulfonamide (PubChem CID 92670595) has the molecular formula C21H21ClN2O4S2 and a molecular weight of 465.00 g/mol. Its IUPAC name is 3-chloro-4-methoxy-N-methyl-N-[2-(pyrrolidine-1-carbonyl)-1-benzothiophen-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-methoxy-N-methyl-N-[2-(pyrrolidine-1-carbonyl)-1-benzothiophen-5-yl]benzenesulfonamide
PubChem CID92670595
Molecular FormulaC21H21ClN2O4S2
Molecular Weight465.00 g/mol
Exact Mass464.06
IUPAC Name3-chloro-4-methoxy-N-methyl-N-[2-(pyrrolidine-1-carbonyl)-1-benzothiophen-5-yl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(C)c2ccc3sc(C(=O)N4CCCC4)cc3c2)cc1Cl
InChIInChI=1S/C21H21ClN2O4S2/c1-23(30(26,27)16-6-7-18(28-2)17(22)13-16)15-5-8-19-14(11-15)12-20(29-19)21(25)24-9-3-4-10-24/h5-8,11-13H,3-4,9-10H2,1-2H3
InChIKeyQJVOEXHMWXPVNF-UHFFFAOYSA-N
XLogP4.62
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.00
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-methoxy-N-methyl-N-[2-(pyrrolidine-1-carbonyl)-1-benzothiophen-5-yl]benzenesulfonamide?
The IUPAC name of 3-chloro-4-methoxy-N-methyl-N-[2-(pyrrolidine-1-carbonyl)-1-benzothiophen-5-yl]benzenesulfonamide (CID 92670595) is 3-chloro-4-methoxy-N-methyl-N-[2-(pyrrolidine-1-carbonyl)-1-benzothiophen-5-yl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-methoxy-N-methyl-N-[2-(pyrrolidine-1-carbonyl)-1-benzothiophen-5-yl]benzenesulfonamide?
The canonical SMILES for 3-chloro-4-methoxy-N-methyl-N-[2-(pyrrolidine-1-carbonyl)-1-benzothiophen-5-yl]benzenesulfonamide is COc1ccc(S(=O)(=O)N(C)c2ccc3sc(C(=O)N4CCCC4)cc3c2)cc1Cl.
What is the InChIKey of 3-chloro-4-methoxy-N-methyl-N-[2-(pyrrolidine-1-carbonyl)-1-benzothiophen-5-yl]benzenesulfonamide?
The InChIKey is QJVOEXHMWXPVNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O4S2/c1-23(30(26,27)16-6-7-18(28-2)17(22)13-16)15-5-8-19-14(11-15)12-20(29-19)21(25)24-9-3-4-10-24/h5-8,11-13H,3-4,9-10H2,1-2H3.
What are the key properties of 3-chloro-4-methoxy-N-methyl-N-[2-(pyrrolidine-1-carbonyl)-1-benzothiophen-5-yl]benzenesulfonamide?
3-chloro-4-methoxy-N-methyl-N-[2-(pyrrolidine-1-carbonyl)-1-benzothiophen-5-yl]benzenesulfonamide has a molecular weight of 465.00 g/mol, XLogP of 4.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-methoxy-N-methyl-N-[2-(pyrrolidine-1-carbonyl)-1-benzothiophen-5-yl]benzenesulfonamide is sourced from PubChem (CID 92670595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).