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

C25H31N3O3S2 — CID 69196679

IUPACN-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-methoxyphenyl]-2-methyl-4-(4-methylthiophen-2-yl)benzenesulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2ccc(-c3cc(C)cs3)cc2C)cc1N1C[C@@H](C)N[C@@H](C)C1
InChIInChI=1S/C25H31N3O3S2/c1-16-10-24(32-15-16)20-6-9-25(17(2)11-20)33(29,30)27-21-7-8-23(31-5)22(12-21)28-13-18(3)26-19(4)14-28/h6-12,15,18-19,26-27H,13-14H2,1-5H3/t18-,19+
InChIKeyMSNXSNPSBNULID-KDURUIRLSA-N
MW485.68 g/mol
LogP5.03
Rot. Bonds6

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

N-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-methoxyphenyl]-2-methyl-4-(4-methylthiophen-2-yl)benzenesulfonamide (PubChem CID 69196679) has the molecular formula C25H31N3O3S2 and a molecular weight of 485.68 g/mol. Its IUPAC name is N-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-methoxyphenyl]-2-methyl-4-(4-methylthiophen-2-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-methoxyphenyl]-2-methyl-4-(4-methylthiophen-2-yl)benzenesulfonamide
PubChem CID69196679
Molecular FormulaC25H31N3O3S2
Molecular Weight485.68 g/mol
Exact Mass485.18
IUPAC NameN-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-methoxyphenyl]-2-methyl-4-(4-methylthiophen-2-yl)benzenesulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2ccc(-c3cc(C)cs3)cc2C)cc1N1C[C@@H](C)N[C@@H](C)C1
InChIInChI=1S/C25H31N3O3S2/c1-16-10-24(32-15-16)20-6-9-25(17(2)11-20)33(29,30)27-21-7-8-23(31-5)22(12-21)28-13-18(3)26-19(4)14-28/h6-12,15,18-19,26-27H,13-14H2,1-5H3/t18-,19+
InChIKeyMSNXSNPSBNULID-KDURUIRLSA-N
XLogP5.03
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.68
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-(3,5-dimethylpiperazin-1-yl)-2-methoxyphenyl]-2-methyl-4-(4-methylthiophen-2-yl)benzenesulfonamide
CID 69197763
N-[3-(3,5-dimethylpiperazin-1-yl)phenyl]-2-methoxy-4-(4-methylthiophen-2-yl)benzenesulfonamide
CID 69197457
N-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-methoxyphenyl]-5-thiophen-3-ylthiophene-2-sulfonamide
CID 11648350
4-bromo-N-[3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-4-methoxyphenyl]-3-methylbenzenesulfonamide
CID 11669948
4-(3,5-difluorophenyl)-N-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-methoxyphenyl]benzenesulfonamide
CID 69197431
4-(3-chloro-4-fluorophenyl)-N-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-methoxyphenyl]benzenesulfonamide
CID 69196583
4-(2,3-dihydrothiophen-2-yl)-N-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-methoxyphenyl]benzenesulfonamide
CID 163735634
N-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-4-(furan-2-yl)-2-methylbenzenesulfonamide
CID 24803350
N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-2-methyl-4-(6-methyl-2-pyridinyl)benzenesulfonamide
CID 69196990
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
4-fluoro-N-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]-2-methylbenzenesulfonamide
CID 7636429
N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-methylbenzenesulfonamide
CID 18180115

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-methoxyphenyl]-2-methyl-4-(4-methylthiophen-2-yl)benzenesulfonamide?
The IUPAC name of N-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-methoxyphenyl]-2-methyl-4-(4-methylthiophen-2-yl)benzenesulfonamide (CID 69196679) is N-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-methoxyphenyl]-2-methyl-4-(4-methylthiophen-2-yl)benzenesulfonamide.
What is the SMILES notation for N-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-methoxyphenyl]-2-methyl-4-(4-methylthiophen-2-yl)benzenesulfonamide?
The canonical SMILES for N-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-methoxyphenyl]-2-methyl-4-(4-methylthiophen-2-yl)benzenesulfonamide is COc1ccc(NS(=O)(=O)c2ccc(-c3cc(C)cs3)cc2C)cc1N1C[C@@H](C)N[C@@H](C)C1.
What is the InChIKey of N-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-methoxyphenyl]-2-methyl-4-(4-methylthiophen-2-yl)benzenesulfonamide?
The InChIKey is MSNXSNPSBNULID-KDURUIRLSA-N. The full InChI is InChI=1S/C25H31N3O3S2/c1-16-10-24(32-15-16)20-6-9-25(17(2)11-20)33(29,30)27-21-7-8-23(31-5)22(12-21)28-13-18(3)26-19(4)14-28/h6-12,15,18-19,26-27H,13-14H2,1-5H3/t18-,19+.
What are the key properties of N-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-methoxyphenyl]-2-methyl-4-(4-methylthiophen-2-yl)benzenesulfonamide?
N-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-methoxyphenyl]-2-methyl-4-(4-methylthiophen-2-yl)benzenesulfonamide has a molecular weight of 485.68 g/mol, XLogP of 5.03, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-methoxyphenyl]-2-methyl-4-(4-methylthiophen-2-yl)benzenesulfonamide is sourced from PubChem (CID 69196679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).