4-(2,3-dihydrothiophen-2-yl)-N-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-methoxyphenyl]benzenesulfonamide

C23H29N3O3S2 — CID 163735634

IUPAC4-(2,3-dihydrothiophen-2-yl)-N-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-methoxyphenyl]benzenesulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2ccc(C3CC=CS3)cc2)cc1N1C[C@@H](C)N[C@@H](C)C1
InChIInChI=1S/C23H29N3O3S2/c1-16-14-26(15-17(2)24-16)21-13-19(8-11-22(21)29-3)25-31(27,28)20-9-6-18(7-10-20)23-5-4-12-30-23/h4,6-13,16-17,23-25H,5,14-15H2,1-3H3/t16-,17+,23?
InChIKeyLDISQCFCZAZQQE-NWMVZANLSA-N
MW459.64 g/mol
LogP4.37
Rot. Bonds6

About 4-(2,3-dihydrothiophen-2-yl)-N-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-methoxyphenyl]benzenesulfonamide

4-(2,3-dihydrothiophen-2-yl)-N-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-methoxyphenyl]benzenesulfonamide (PubChem CID 163735634) has the molecular formula C23H29N3O3S2 and a molecular weight of 459.64 g/mol. Its IUPAC name is 4-(2,3-dihydrothiophen-2-yl)-N-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-methoxyphenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-(2,3-dihydrothiophen-2-yl)-N-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-methoxyphenyl]benzenesulfonamide
PubChem CID163735634
Molecular FormulaC23H29N3O3S2
Molecular Weight459.64 g/mol
Exact Mass459.17
IUPAC Name4-(2,3-dihydrothiophen-2-yl)-N-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-methoxyphenyl]benzenesulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2ccc(C3CC=CS3)cc2)cc1N1C[C@@H](C)N[C@@H](C)C1
InChIInChI=1S/C23H29N3O3S2/c1-16-14-26(15-17(2)24-16)21-13-19(8-11-22(21)29-3)25-31(27,28)20-9-6-18(7-10-20)23-5-4-12-30-23/h4,6-13,16-17,23-25H,5,14-15H2,1-3H3/t16-,17+,23?
InChIKeyLDISQCFCZAZQQE-NWMVZANLSA-N
XLogP4.37
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.64
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-(3,5-difluorophenyl)-N-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-methoxyphenyl]benzenesulfonamide
CID 69197431
4-bromo-N-[3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-4-methoxyphenyl]-3-methylbenzenesulfonamide
CID 11669948
4-(3-chloro-4-fluorophenyl)-N-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-methoxyphenyl]benzenesulfonamide
CID 69196583
N-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-methoxyphenyl]-5-thiophen-3-ylthiophene-2-sulfonamide
CID 11648350
N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2,4-dimethoxyphenyl]-4-iodobenzenesulfonamide
CID 69197436
N-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-methoxyphenyl]-2-methyl-4-(4-methylthiophen-2-yl)benzenesulfonamide
CID 69196679
4-bromo-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzenesulfonamide
CID 6918647
N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-methylbenzenesulfonamide
CID 18180115
N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-phenylbenzenesulfonamide
CID 18180082
N-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-methoxyphenyl]-4-(2-fluorophenyl)benzenesulfonamide;N-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-5-thiophen-3-ylthiophene-2-sulfonamide
CID 161286972
N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-fluoro-4-methoxyphenyl]-4-thiophen-2-ylbenzenesulfonamide
CID 69198105
N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 18180114

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydrothiophen-2-yl)-N-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-methoxyphenyl]benzenesulfonamide?
The IUPAC name of 4-(2,3-dihydrothiophen-2-yl)-N-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-methoxyphenyl]benzenesulfonamide (CID 163735634) is 4-(2,3-dihydrothiophen-2-yl)-N-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-methoxyphenyl]benzenesulfonamide.
What is the SMILES notation for 4-(2,3-dihydrothiophen-2-yl)-N-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-methoxyphenyl]benzenesulfonamide?
The canonical SMILES for 4-(2,3-dihydrothiophen-2-yl)-N-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-methoxyphenyl]benzenesulfonamide is COc1ccc(NS(=O)(=O)c2ccc(C3CC=CS3)cc2)cc1N1C[C@@H](C)N[C@@H](C)C1.
What is the InChIKey of 4-(2,3-dihydrothiophen-2-yl)-N-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-methoxyphenyl]benzenesulfonamide?
The InChIKey is LDISQCFCZAZQQE-NWMVZANLSA-N. The full InChI is InChI=1S/C23H29N3O3S2/c1-16-14-26(15-17(2)24-16)21-13-19(8-11-22(21)29-3)25-31(27,28)20-9-6-18(7-10-20)23-5-4-12-30-23/h4,6-13,16-17,23-25H,5,14-15H2,1-3H3/t16-,17+,23?.
What are the key properties of 4-(2,3-dihydrothiophen-2-yl)-N-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-methoxyphenyl]benzenesulfonamide?
4-(2,3-dihydrothiophen-2-yl)-N-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-methoxyphenyl]benzenesulfonamide has a molecular weight of 459.64 g/mol, XLogP of 4.37, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydrothiophen-2-yl)-N-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-methoxyphenyl]benzenesulfonamide is sourced from PubChem (CID 163735634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).