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

C17H22BrN3O3S2 — CID 59007058

IUPAC5-bromo-N-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]thiophene-2-sulfonamide
SMILESCOc1ccc(N2C[C@@H](C)N[C@@H](C)C2)cc1NS(=O)(=O)c1ccc(Br)s1
InChIInChI=1S/C17H22BrN3O3S2/c1-11-9-21(10-12(2)19-11)13-4-5-15(24-3)14(8-13)20-26(22,23)17-7-6-16(18)25-17/h4-8,11-12,19-20H,9-10H2,1-3H3/t11-,12+
InChIKeyMBHRVZOLJAGERA-TXEJJXNPSA-N
MW460.42 g/mol
LogP3.51
Rot. Bonds5

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

5-bromo-N-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]thiophene-2-sulfonamide (PubChem CID 59007058) has the molecular formula C17H22BrN3O3S2 and a molecular weight of 460.42 g/mol. Its IUPAC name is 5-bromo-N-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-bromo-N-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]thiophene-2-sulfonamide
PubChem CID59007058
Molecular FormulaC17H22BrN3O3S2
Molecular Weight460.42 g/mol
Exact Mass459.03
IUPAC Name5-bromo-N-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]thiophene-2-sulfonamide
SMILESCOc1ccc(N2C[C@@H](C)N[C@@H](C)C2)cc1NS(=O)(=O)c1ccc(Br)s1
InChIInChI=1S/C17H22BrN3O3S2/c1-11-9-21(10-12(2)19-11)13-4-5-15(24-3)14(8-13)20-26(22,23)17-7-6-16(18)25-17/h4-8,11-12,19-20H,9-10H2,1-3H3/t11-,12+
InChIKeyMBHRVZOLJAGERA-TXEJJXNPSA-N
XLogP3.51
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.42
LogP ≤ 53.51
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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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]thiophene-2-sulfonamide?
The IUPAC name of 5-bromo-N-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]thiophene-2-sulfonamide (CID 59007058) is 5-bromo-N-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]thiophene-2-sulfonamide.
What is the SMILES notation for 5-bromo-N-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]thiophene-2-sulfonamide?
The canonical SMILES for 5-bromo-N-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]thiophene-2-sulfonamide is COc1ccc(N2C[C@@H](C)N[C@@H](C)C2)cc1NS(=O)(=O)c1ccc(Br)s1.
What is the InChIKey of 5-bromo-N-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]thiophene-2-sulfonamide?
The InChIKey is MBHRVZOLJAGERA-TXEJJXNPSA-N. The full InChI is InChI=1S/C17H22BrN3O3S2/c1-11-9-21(10-12(2)19-11)13-4-5-15(24-3)14(8-13)20-26(22,23)17-7-6-16(18)25-17/h4-8,11-12,19-20H,9-10H2,1-3H3/t11-,12+.
What are the key properties of 5-bromo-N-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]thiophene-2-sulfonamide?
5-bromo-N-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]thiophene-2-sulfonamide has a molecular weight of 460.42 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]thiophene-2-sulfonamide is sourced from PubChem (CID 59007058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).