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

C25H31N3O3S2 — CID 69197763

IUPACN-[5-(3,5-dimethylpiperazin-1-yl)-2-methoxyphenyl]-2-methyl-4-(4-methylthiophen-2-yl)benzenesulfonamide
SMILESCOc1ccc(N2CC(C)NC(C)C2)cc1NS(=O)(=O)c1ccc(-c2cc(C)cs2)cc1C
InChIInChI=1S/C25H31N3O3S2/c1-16-10-24(32-15-16)20-6-9-25(17(2)11-20)33(29,30)27-22-12-21(7-8-23(22)31-5)28-13-18(3)26-19(4)14-28/h6-12,15,18-19,26-27H,13-14H2,1-5H3
InChIKeyYQUFUMUZKKHMOV-UHFFFAOYSA-N
MW485.68 g/mol
LogP5.03
Rot. Bonds6

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

N-[5-(3,5-dimethylpiperazin-1-yl)-2-methoxyphenyl]-2-methyl-4-(4-methylthiophen-2-yl)benzenesulfonamide (PubChem CID 69197763) has the molecular formula C25H31N3O3S2 and a molecular weight of 485.68 g/mol. Its IUPAC name is N-[5-(3,5-dimethylpiperazin-1-yl)-2-methoxyphenyl]-2-methyl-4-(4-methylthiophen-2-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[5-(3,5-dimethylpiperazin-1-yl)-2-methoxyphenyl]-2-methyl-4-(4-methylthiophen-2-yl)benzenesulfonamide
PubChem CID69197763
Molecular FormulaC25H31N3O3S2
Molecular Weight485.68 g/mol
Exact Mass485.18
IUPAC NameN-[5-(3,5-dimethylpiperazin-1-yl)-2-methoxyphenyl]-2-methyl-4-(4-methylthiophen-2-yl)benzenesulfonamide
SMILESCOc1ccc(N2CC(C)NC(C)C2)cc1NS(=O)(=O)c1ccc(-c2cc(C)cs2)cc1C
InChIInChI=1S/C25H31N3O3S2/c1-16-10-24(32-15-16)20-6-9-25(17(2)11-20)33(29,30)27-22-12-21(7-8-23(22)31-5)28-13-18(3)26-19(4)14-28/h6-12,15,18-19,26-27H,13-14H2,1-5H3
InChIKeyYQUFUMUZKKHMOV-UHFFFAOYSA-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-methoxyphenyl]-2-methyl-4-(4-methylthiophen-2-yl)benzenesulfonamide
CID 69196679
N-[3-(3,5-dimethylpiperazin-1-yl)phenyl]-2-methoxy-4-(4-methylthiophen-2-yl)benzenesulfonamide
CID 69197457
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-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-5-(3-methylphenyl)thiophene-2-sulfonamide
CID 69197089
N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-5-(4-fluorophenyl)thiophene-2-sulfonamide
CID 69197633
4-chloro-N-[5-(3,5-dimethylpiperazin-1-yl)-2-methoxyphenyl]naphthalene-1-sulfonamide
CID 69195552
N-[5-(3,5-dimethylpiperazin-1-yl)-2-methoxyphenyl]-3-fluoro-4-(5-methylthiophen-3-yl)benzenesulfonamide
CID 69194599
N-[5-(3,5-dimethylpiperazin-1-yl)-2-methoxyphenyl]naphthalene-1-sulfonamide
CID 69195231
N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-3-methyl-4-thiophen-3-ylbenzenesulfonamide
CID 69197149
5-(3-chlorophenyl)-N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]thiophene-2-sulfonamide
CID 69195080
N-[5-(3,5-dimethylpiperazin-1-yl)-2-methoxyphenyl]-3-methyl-4-(5-methylthiophen-2-yl)benzenesulfonamide
CID 69195885

Frequently Asked Questions

What is the IUPAC name of N-[5-(3,5-dimethylpiperazin-1-yl)-2-methoxyphenyl]-2-methyl-4-(4-methylthiophen-2-yl)benzenesulfonamide?
The IUPAC name of N-[5-(3,5-dimethylpiperazin-1-yl)-2-methoxyphenyl]-2-methyl-4-(4-methylthiophen-2-yl)benzenesulfonamide (CID 69197763) is N-[5-(3,5-dimethylpiperazin-1-yl)-2-methoxyphenyl]-2-methyl-4-(4-methylthiophen-2-yl)benzenesulfonamide.
What is the SMILES notation for N-[5-(3,5-dimethylpiperazin-1-yl)-2-methoxyphenyl]-2-methyl-4-(4-methylthiophen-2-yl)benzenesulfonamide?
The canonical SMILES for N-[5-(3,5-dimethylpiperazin-1-yl)-2-methoxyphenyl]-2-methyl-4-(4-methylthiophen-2-yl)benzenesulfonamide is COc1ccc(N2CC(C)NC(C)C2)cc1NS(=O)(=O)c1ccc(-c2cc(C)cs2)cc1C.
What is the InChIKey of N-[5-(3,5-dimethylpiperazin-1-yl)-2-methoxyphenyl]-2-methyl-4-(4-methylthiophen-2-yl)benzenesulfonamide?
The InChIKey is YQUFUMUZKKHMOV-UHFFFAOYSA-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)27-22-12-21(7-8-23(22)31-5)28-13-18(3)26-19(4)14-28/h6-12,15,18-19,26-27H,13-14H2,1-5H3.
What are the key properties of N-[5-(3,5-dimethylpiperazin-1-yl)-2-methoxyphenyl]-2-methyl-4-(4-methylthiophen-2-yl)benzenesulfonamide?
N-[5-(3,5-dimethylpiperazin-1-yl)-2-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-[5-(3,5-dimethylpiperazin-1-yl)-2-methoxyphenyl]-2-methyl-4-(4-methylthiophen-2-yl)benzenesulfonamide is sourced from PubChem (CID 69197763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).