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

C24H29N3O3S2 — CID 69197457

IUPACN-[3-(3,5-dimethylpiperazin-1-yl)phenyl]-2-methoxy-4-(4-methylthiophen-2-yl)benzenesulfonamide
SMILESCOc1cc(-c2cc(C)cs2)ccc1S(=O)(=O)Nc1cccc(N2CC(C)NC(C)C2)c1
InChIInChI=1S/C24H29N3O3S2/c1-16-10-23(31-15-16)19-8-9-24(22(11-19)30-4)32(28,29)26-20-6-5-7-21(12-20)27-13-17(2)25-18(3)14-27/h5-12,15,17-18,25-26H,13-14H2,1-4H3
InChIKeyDXDSMBOMKOIFNX-UHFFFAOYSA-N
MW471.65 g/mol
LogP4.72
Rot. Bonds6

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

N-[3-(3,5-dimethylpiperazin-1-yl)phenyl]-2-methoxy-4-(4-methylthiophen-2-yl)benzenesulfonamide (PubChem CID 69197457) has the molecular formula C24H29N3O3S2 and a molecular weight of 471.65 g/mol. Its IUPAC name is N-[3-(3,5-dimethylpiperazin-1-yl)phenyl]-2-methoxy-4-(4-methylthiophen-2-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[3-(3,5-dimethylpiperazin-1-yl)phenyl]-2-methoxy-4-(4-methylthiophen-2-yl)benzenesulfonamide
PubChem CID69197457
Molecular FormulaC24H29N3O3S2
Molecular Weight471.65 g/mol
Exact Mass471.17
IUPAC NameN-[3-(3,5-dimethylpiperazin-1-yl)phenyl]-2-methoxy-4-(4-methylthiophen-2-yl)benzenesulfonamide
SMILESCOc1cc(-c2cc(C)cs2)ccc1S(=O)(=O)Nc1cccc(N2CC(C)NC(C)C2)c1
InChIInChI=1S/C24H29N3O3S2/c1-16-10-23(31-15-16)19-8-9-24(22(11-19)30-4)32(28,29)26-20-6-5-7-21(12-20)27-13-17(2)25-18(3)14-27/h5-12,15,17-18,25-26H,13-14H2,1-4H3
InChIKeyDXDSMBOMKOIFNX-UHFFFAOYSA-N
XLogP4.72
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.65
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_H(6)', 'substructure': 'N/A'}

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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-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-methoxyphenyl]-2-methyl-4-(4-methylthiophen-2-yl)benzenesulfonamide
CID 69196679
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]-2-methyl-4-(6-methyl-2-pyridinyl)benzenesulfonamide
CID 69196990
N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-fluorophenyl]-2-methoxy-4-thiophen-2-ylbenzenesulfonamide;4-(furan-3-yl)-2-methoxybenzenesulfonamide
CID 69445654
N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-5-(4-fluorophenyl)thiophene-2-sulfonamide
CID 69197633
5-(3-chlorophenyl)-N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]thiophene-2-sulfonamide
CID 69195080
N-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-4-(furan-2-yl)-2-methylbenzenesulfonamide
CID 24803350
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]naphthalene-1-sulfonamide
CID 69195231
2,4-dimethoxy-N-(3-methylphenyl)benzenesulfonamide
CID 22773637
N-[5-(3,5-dimethylpiperazin-1-yl)-2-fluorophenyl]-2-fluoro-4-thiophen-2-ylbenzenesulfonamide
CID 69195301

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,5-dimethylpiperazin-1-yl)phenyl]-2-methoxy-4-(4-methylthiophen-2-yl)benzenesulfonamide?
The IUPAC name of N-[3-(3,5-dimethylpiperazin-1-yl)phenyl]-2-methoxy-4-(4-methylthiophen-2-yl)benzenesulfonamide (CID 69197457) is N-[3-(3,5-dimethylpiperazin-1-yl)phenyl]-2-methoxy-4-(4-methylthiophen-2-yl)benzenesulfonamide.
What is the SMILES notation for N-[3-(3,5-dimethylpiperazin-1-yl)phenyl]-2-methoxy-4-(4-methylthiophen-2-yl)benzenesulfonamide?
The canonical SMILES for N-[3-(3,5-dimethylpiperazin-1-yl)phenyl]-2-methoxy-4-(4-methylthiophen-2-yl)benzenesulfonamide is COc1cc(-c2cc(C)cs2)ccc1S(=O)(=O)Nc1cccc(N2CC(C)NC(C)C2)c1.
What is the InChIKey of N-[3-(3,5-dimethylpiperazin-1-yl)phenyl]-2-methoxy-4-(4-methylthiophen-2-yl)benzenesulfonamide?
The InChIKey is DXDSMBOMKOIFNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3S2/c1-16-10-23(31-15-16)19-8-9-24(22(11-19)30-4)32(28,29)26-20-6-5-7-21(12-20)27-13-17(2)25-18(3)14-27/h5-12,15,17-18,25-26H,13-14H2,1-4H3.
What are the key properties of N-[3-(3,5-dimethylpiperazin-1-yl)phenyl]-2-methoxy-4-(4-methylthiophen-2-yl)benzenesulfonamide?
N-[3-(3,5-dimethylpiperazin-1-yl)phenyl]-2-methoxy-4-(4-methylthiophen-2-yl)benzenesulfonamide has a molecular weight of 471.65 g/mol, XLogP of 4.72, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,5-dimethylpiperazin-1-yl)phenyl]-2-methoxy-4-(4-methylthiophen-2-yl)benzenesulfonamide is sourced from PubChem (CID 69197457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).