5-amino-N-(4-bromo-3-chlorophenyl)-4-nitrothiophene-2-sulfonamide

C10H7BrClN3O4S2 — CID 107616503

IUPAC5-amino-N-(4-bromo-3-chlorophenyl)-4-nitrothiophene-2-sulfonamide
SMILESNc1sc(S(=O)(=O)Nc2ccc(Br)c(Cl)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C10H7BrClN3O4S2/c11-6-2-1-5(3-7(6)12)14-21(18,19)9-4-8(15(16)17)10(13)20-9/h1-4,14H,13H2
InChIKeyKTTVVKMGUQSSQL-UHFFFAOYSA-N
MW412.67 g/mol
LogP3.46
Rot. Bonds4

About 5-amino-N-(4-bromo-3-chlorophenyl)-4-nitrothiophene-2-sulfonamide

5-amino-N-(4-bromo-3-chlorophenyl)-4-nitrothiophene-2-sulfonamide (PubChem CID 107616503) has the molecular formula C10H7BrClN3O4S2 and a molecular weight of 412.67 g/mol. Its IUPAC name is 5-amino-N-(4-bromo-3-chlorophenyl)-4-nitrothiophene-2-sulfonamide.

Molecular Properties

Compound Name5-amino-N-(4-bromo-3-chlorophenyl)-4-nitrothiophene-2-sulfonamide
PubChem CID107616503
Molecular FormulaC10H7BrClN3O4S2
Molecular Weight412.67 g/mol
Exact Mass410.87
IUPAC Name5-amino-N-(4-bromo-3-chlorophenyl)-4-nitrothiophene-2-sulfonamide
SMILESNc1sc(S(=O)(=O)Nc2ccc(Br)c(Cl)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C10H7BrClN3O4S2/c11-6-2-1-5(3-7(6)12)14-21(18,19)9-4-8(15(16)17)10(13)20-9/h1-4,14H,13H2
InChIKeyKTTVVKMGUQSSQL-UHFFFAOYSA-N
XLogP3.46
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.67
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-bromo-3-chlorophenyl)-5-chloro-4-nitrothiophene-2-sulfonamide
CID 107612754
N-(4-bromo-3-chlorophenyl)-2-nitrobenzenesulfonamide
CID 4876033
5-amino-4-nitro-N-thiophen-3-ylthiophene-2-sulfonamide
CID 80746827
5-amino-N-(2,3-dichlorophenyl)-4-nitrothiophene-2-sulfonamide
CID 80744637
5-amino-N-(3,5-difluorophenyl)-4-nitrothiophene-2-sulfonamide
CID 80744953
5-bromo-N-(4-bromo-3-chlorophenyl)-4-methylthiophene-2-sulfonamide
CID 107612767
N-(3-bromo-4-fluorophenyl)-5-chloro-4-nitrothiophene-2-sulfonamide
CID 104777143
N-(4-bromophenyl)-5-chloro-4-nitrothiophene-2-sulfonamide
CID 112729813
5-chloro-N-(3-chloro-4-hydroxyphenyl)-4-nitrothiophene-2-sulfonamide
CID 80735145
5-amino-N-(3-fluoro-5-methylphenyl)-4-nitrothiophene-2-sulfonamide
CID 80727272
4-amino-3-bromo-N-(4-bromo-3-chlorophenyl)benzenesulfonamide
CID 107618470
5-amino-N-(5-bromopyrazin-2-yl)-4-nitrothiophene-2-sulfonamide
CID 80747323

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-(4-bromo-3-chlorophenyl)-4-nitrothiophene-2-sulfonamide?
The IUPAC name of 5-amino-N-(4-bromo-3-chlorophenyl)-4-nitrothiophene-2-sulfonamide (CID 107616503) is 5-amino-N-(4-bromo-3-chlorophenyl)-4-nitrothiophene-2-sulfonamide.
What is the SMILES notation for 5-amino-N-(4-bromo-3-chlorophenyl)-4-nitrothiophene-2-sulfonamide?
The canonical SMILES for 5-amino-N-(4-bromo-3-chlorophenyl)-4-nitrothiophene-2-sulfonamide is Nc1sc(S(=O)(=O)Nc2ccc(Br)c(Cl)c2)cc1[N+](=O)[O-].
What is the InChIKey of 5-amino-N-(4-bromo-3-chlorophenyl)-4-nitrothiophene-2-sulfonamide?
The InChIKey is KTTVVKMGUQSSQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrClN3O4S2/c11-6-2-1-5(3-7(6)12)14-21(18,19)9-4-8(15(16)17)10(13)20-9/h1-4,14H,13H2.
What are the key properties of 5-amino-N-(4-bromo-3-chlorophenyl)-4-nitrothiophene-2-sulfonamide?
5-amino-N-(4-bromo-3-chlorophenyl)-4-nitrothiophene-2-sulfonamide has a molecular weight of 412.67 g/mol, XLogP of 3.46, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-(4-bromo-3-chlorophenyl)-4-nitrothiophene-2-sulfonamide is sourced from PubChem (CID 107616503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).