3-chloro-4-methoxy-N-[2-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-1-benzothiophen-5-yl]-N-methylbenzenesulfonamide

C28H28ClN3O5S2 — CID 99938762

IUPAC3-chloro-4-methoxy-N-[2-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-1-benzothiophen-5-yl]-N-methylbenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(C)c2ccc3sc(C(=O)N4CCN(c5ccccc5OC)CC4)cc3c2)cc1Cl
InChIInChI=1S/C28H28ClN3O5S2/c1-30(39(34,35)21-9-10-24(36-2)22(29)18-21)20-8-11-26-19(16-20)17-27(38-26)28(33)32-14-12-31(13-15-32)23-6-4-5-7-25(23)37-3/h4-11,16-18H,12-15H2,1-3H3
InChIKeyLSWOWQGKRASFEI-UHFFFAOYSA-N
MW586.14 g/mol
LogP5.36
Rot. Bonds7

About 3-chloro-4-methoxy-N-[2-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-1-benzothiophen-5-yl]-N-methylbenzenesulfonamide

3-chloro-4-methoxy-N-[2-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-1-benzothiophen-5-yl]-N-methylbenzenesulfonamide (PubChem CID 99938762) has the molecular formula C28H28ClN3O5S2 and a molecular weight of 586.14 g/mol. Its IUPAC name is 3-chloro-4-methoxy-N-[2-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-1-benzothiophen-5-yl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-methoxy-N-[2-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-1-benzothiophen-5-yl]-N-methylbenzenesulfonamide
PubChem CID99938762
Molecular FormulaC28H28ClN3O5S2
Molecular Weight586.14 g/mol
Exact Mass585.12
IUPAC Name3-chloro-4-methoxy-N-[2-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-1-benzothiophen-5-yl]-N-methylbenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(C)c2ccc3sc(C(=O)N4CCN(c5ccccc5OC)CC4)cc3c2)cc1Cl
InChIInChI=1S/C28H28ClN3O5S2/c1-30(39(34,35)21-9-10-24(36-2)22(29)18-21)20-8-11-26-19(16-20)17-27(38-26)28(33)32-14-12-31(13-15-32)23-6-4-5-7-25(23)37-3/h4-11,16-18H,12-15H2,1-3H3
InChIKeyLSWOWQGKRASFEI-UHFFFAOYSA-N
XLogP5.36
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.14
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-chloro-4-methoxy-N-methyl-N-[2-(pyrrolidine-1-carbonyl)-1-benzothiophen-5-yl]benzenesulfonamide
CID 92670595
4-bromo-N-[2-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1-benzothiophen-5-yl]-N-methylbenzenesulfonamide
CID 17246869
5-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]-N-(2,5-dimethoxyphenyl)-1-benzothiophene-2-carboxamide
CID 99938718
N-(4-methoxyphenyl)-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-N-methylbenzenesulfonamide
CID 2597934
3-[4-(2-fluorobenzoyl)piperazin-1-yl]-4-methoxy-N-(4-methoxyphenyl)-N-methylbenzenesulfonamide
CID 46088157
4-bromo-N-methyl-N-[2-(morpholine-4-carbonyl)-1-benzothiophen-5-yl]benzenesulfonamide
CID 17246864
N-[4-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]-3,4-dimethoxy-N-methylbenzenesulfonamide
CID 2972000
1-benzothiophen-2-yl-[4-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxyphenyl]piperazin-1-yl]methanone
CID 46088362
4-chloro-N-ethyl-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-N-phenylbenzenesulfonamide
CID 4854354
3-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-4-methoxy-N-(4-methoxyphenyl)-N-methylbenzenesulfonamide
CID 46088159
N-(2-methoxy-5-methylphenyl)-5-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-1-benzothiophene-2-carboxamide
CID 92670528
N-[2-(azepane-1-carbonyl)-1-benzothiophen-5-yl]-N-methylmethanesulfonamide
CID 50810442

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-methoxy-N-[2-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-1-benzothiophen-5-yl]-N-methylbenzenesulfonamide?
The IUPAC name of 3-chloro-4-methoxy-N-[2-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-1-benzothiophen-5-yl]-N-methylbenzenesulfonamide (CID 99938762) is 3-chloro-4-methoxy-N-[2-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-1-benzothiophen-5-yl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 3-chloro-4-methoxy-N-[2-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-1-benzothiophen-5-yl]-N-methylbenzenesulfonamide?
The canonical SMILES for 3-chloro-4-methoxy-N-[2-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-1-benzothiophen-5-yl]-N-methylbenzenesulfonamide is COc1ccc(S(=O)(=O)N(C)c2ccc3sc(C(=O)N4CCN(c5ccccc5OC)CC4)cc3c2)cc1Cl.
What is the InChIKey of 3-chloro-4-methoxy-N-[2-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-1-benzothiophen-5-yl]-N-methylbenzenesulfonamide?
The InChIKey is LSWOWQGKRASFEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN3O5S2/c1-30(39(34,35)21-9-10-24(36-2)22(29)18-21)20-8-11-26-19(16-20)17-27(38-26)28(33)32-14-12-31(13-15-32)23-6-4-5-7-25(23)37-3/h4-11,16-18H,12-15H2,1-3H3.
What are the key properties of 3-chloro-4-methoxy-N-[2-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-1-benzothiophen-5-yl]-N-methylbenzenesulfonamide?
3-chloro-4-methoxy-N-[2-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-1-benzothiophen-5-yl]-N-methylbenzenesulfonamide has a molecular weight of 586.14 g/mol, XLogP of 5.36, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-methoxy-N-[2-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-1-benzothiophen-5-yl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 99938762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).