N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-5-(4-fluorophenyl)thiophene-2-sulfonamide

C23H26FN3O3S2 — CID 69197633

IUPACN-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-5-(4-fluorophenyl)thiophene-2-sulfonamide
SMILESCOc1ccc(N2C[C@@H](C)N[C@@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2ccc(F)cc2)s1
InChIInChI=1S/C23H26FN3O3S2/c1-15-13-27(14-16(2)25-15)19-8-9-21(30-3)20(12-19)26-32(28,29)23-11-10-22(31-23)17-4-6-18(24)7-5-17/h4-12,15-16,25-26H,13-14H2,1-3H3/t15-,16+
InChIKeyBEYIFPAKJCXONO-IYBDPMFKSA-N
MW475.61 g/mol
LogP4.55
Rot. Bonds6

About N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-5-(4-fluorophenyl)thiophene-2-sulfonamide

N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-5-(4-fluorophenyl)thiophene-2-sulfonamide (PubChem CID 69197633) has the molecular formula C23H26FN3O3S2 and a molecular weight of 475.61 g/mol. Its IUPAC name is N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-5-(4-fluorophenyl)thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-5-(4-fluorophenyl)thiophene-2-sulfonamide
PubChem CID69197633
Molecular FormulaC23H26FN3O3S2
Molecular Weight475.61 g/mol
Exact Mass475.14
IUPAC NameN-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-5-(4-fluorophenyl)thiophene-2-sulfonamide
SMILESCOc1ccc(N2C[C@@H](C)N[C@@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2ccc(F)cc2)s1
InChIInChI=1S/C23H26FN3O3S2/c1-15-13-27(14-16(2)25-15)19-8-9-21(30-3)20(12-19)26-32(28,29)23-11-10-22(31-23)17-4-6-18(24)7-5-17/h4-12,15-16,25-26H,13-14H2,1-3H3/t15-,16+
InChIKeyBEYIFPAKJCXONO-IYBDPMFKSA-N
XLogP4.55
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.61
LogP ≤ 54.55
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-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-5-(3-methylphenyl)thiophene-2-sulfonamide
CID 69197089
5-(3-chlorophenyl)-N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]thiophene-2-sulfonamide
CID 69195080
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-(3-chloro-4-fluorophenyl)-N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]benzenesulfonamide
CID 69194576
N-[5-(3,5-dimethylpiperazin-1-yl)-2-methoxyphenyl]naphthalene-1-sulfonamide
CID 69195231
N-[5-(3,5-dimethylpiperazin-1-yl)-2-methoxyphenyl]-2-methyl-4-(4-methylthiophen-2-yl)benzenesulfonamide
CID 69197763
4-bromo-N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-3-fluorobenzenesulfonamide
CID 59007060
N-[5-(3,5-dimethylpiperazin-1-yl)-2-methoxyphenyl]-3-methyl-4-(5-methylthiophen-2-yl)benzenesulfonamide
CID 69195885
N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-2-methyl-4-(6-methyl-2-pyridinyl)benzenesulfonamide
CID 69196990
N-[5-(3,5-dimethylpiperazin-1-yl)-2-methoxyphenyl]-3-fluoro-4-(5-methylthiophen-3-yl)benzenesulfonamide
CID 69194599
4-chloro-N-[5-(3,5-dimethylpiperazin-1-yl)-2-methoxyphenyl]naphthalene-1-sulfonamide
CID 69195552
N-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-methoxyphenyl]-5-thiophen-3-ylthiophene-2-sulfonamide
CID 11648350

Frequently Asked Questions

What is the IUPAC name of N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-5-(4-fluorophenyl)thiophene-2-sulfonamide?
The IUPAC name of N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-5-(4-fluorophenyl)thiophene-2-sulfonamide (CID 69197633) is N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-5-(4-fluorophenyl)thiophene-2-sulfonamide.
What is the SMILES notation for N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-5-(4-fluorophenyl)thiophene-2-sulfonamide?
The canonical SMILES for N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-5-(4-fluorophenyl)thiophene-2-sulfonamide is COc1ccc(N2C[C@@H](C)N[C@@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2ccc(F)cc2)s1.
What is the InChIKey of N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-5-(4-fluorophenyl)thiophene-2-sulfonamide?
The InChIKey is BEYIFPAKJCXONO-IYBDPMFKSA-N. The full InChI is InChI=1S/C23H26FN3O3S2/c1-15-13-27(14-16(2)25-15)19-8-9-21(30-3)20(12-19)26-32(28,29)23-11-10-22(31-23)17-4-6-18(24)7-5-17/h4-12,15-16,25-26H,13-14H2,1-3H3/t15-,16+.
What are the key properties of N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-5-(4-fluorophenyl)thiophene-2-sulfonamide?
N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-5-(4-fluorophenyl)thiophene-2-sulfonamide has a molecular weight of 475.61 g/mol, XLogP of 4.55, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-5-(4-fluorophenyl)thiophene-2-sulfonamide is sourced from PubChem (CID 69197633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).