N-(2-benzoyl-4-chlorophenyl)-4-bromo-5-methylthiophene-2-sulfonamide

C18H13BrClNO3S2 — CID 58979539

IUPACN-(2-benzoyl-4-chlorophenyl)-4-bromo-5-methylthiophene-2-sulfonamide
SMILESCc1sc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)cc1Br
InChIInChI=1S/C18H13BrClNO3S2/c1-11-15(19)10-17(25-11)26(23,24)21-16-8-7-13(20)9-14(16)18(22)12-5-3-2-4-6-12/h2-10,21H,1H3
InChIKeyKZMDNSANMWQOFU-UHFFFAOYSA-N
MW470.80 g/mol
LogP5.50
Rot. Bonds5

About N-(2-benzoyl-4-chlorophenyl)-4-bromo-5-methylthiophene-2-sulfonamide

N-(2-benzoyl-4-chlorophenyl)-4-bromo-5-methylthiophene-2-sulfonamide (PubChem CID 58979539) has the molecular formula C18H13BrClNO3S2 and a molecular weight of 470.80 g/mol. Its IUPAC name is N-(2-benzoyl-4-chlorophenyl)-4-bromo-5-methylthiophene-2-sulfonamide.

Molecular Properties

Compound NameN-(2-benzoyl-4-chlorophenyl)-4-bromo-5-methylthiophene-2-sulfonamide
PubChem CID58979539
Molecular FormulaC18H13BrClNO3S2
Molecular Weight470.80 g/mol
Exact Mass468.92
IUPAC NameN-(2-benzoyl-4-chlorophenyl)-4-bromo-5-methylthiophene-2-sulfonamide
SMILESCc1sc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)cc1Br
InChIInChI=1S/C18H13BrClNO3S2/c1-11-15(19)10-17(25-11)26(23,24)21-16-8-7-13(20)9-14(16)18(22)12-5-3-2-4-6-12/h2-10,21H,1H3
InChIKeyKZMDNSANMWQOFU-UHFFFAOYSA-N
XLogP5.50
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.80
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}

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Related Compounds

N-(2-benzoyl-4-chlorophenyl)-4-fluoro-3-methylbenzenesulfonamide
CID 100695353
N-(2-benzoyl-4-chlorophenyl)-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide
CID 10095019
N-(2-benzoyl-4-chlorophenyl)-2-nitrosobenzenesulfonamide
CID 87059878
N-(2-benzoyl-4-methylphenyl)-3-chlorobenzenesulfonamide
CID 91653506
N-(2-benzoyl-4-chlorophenyl)-4-(ethylamino)benzenesulfonamide
CID 10093266
methyl N-[(2-benzoyl-4-chlorophenyl)sulfamoyl]carbamate
CID 110193413
N-(2-benzoyl-4-chlorophenyl)-5-bromo-2,3,4-trimethylbenzamide
CID 3500532
N-(2-benzoyl-5-chlorophenyl)-4-methylbenzenesulfonamide
CID 19133397
[5-chloro-2-(methoxyamino)phenyl]-phenylmethanone
CID 145356956
5-[(2-bromo-5-chlorophenyl)sulfamoyl]-3-methylthiophene-2-carboxylic acid
CID 81269683
N-(2-benzoyl-4-bromophenyl)-2-[(4-chlorophenyl)sulfonylamino]benzamide
CID 121041083
N-(2-benzoyl-4-bromophenyl)-5-chloro-2-methoxybenzamide
CID 4546153

Frequently Asked Questions

What is the IUPAC name of N-(2-benzoyl-4-chlorophenyl)-4-bromo-5-methylthiophene-2-sulfonamide?
The IUPAC name of N-(2-benzoyl-4-chlorophenyl)-4-bromo-5-methylthiophene-2-sulfonamide (CID 58979539) is N-(2-benzoyl-4-chlorophenyl)-4-bromo-5-methylthiophene-2-sulfonamide.
What is the SMILES notation for N-(2-benzoyl-4-chlorophenyl)-4-bromo-5-methylthiophene-2-sulfonamide?
The canonical SMILES for N-(2-benzoyl-4-chlorophenyl)-4-bromo-5-methylthiophene-2-sulfonamide is Cc1sc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)cc1Br.
What is the InChIKey of N-(2-benzoyl-4-chlorophenyl)-4-bromo-5-methylthiophene-2-sulfonamide?
The InChIKey is KZMDNSANMWQOFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrClNO3S2/c1-11-15(19)10-17(25-11)26(23,24)21-16-8-7-13(20)9-14(16)18(22)12-5-3-2-4-6-12/h2-10,21H,1H3.
What are the key properties of N-(2-benzoyl-4-chlorophenyl)-4-bromo-5-methylthiophene-2-sulfonamide?
N-(2-benzoyl-4-chlorophenyl)-4-bromo-5-methylthiophene-2-sulfonamide has a molecular weight of 470.80 g/mol, XLogP of 5.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzoyl-4-chlorophenyl)-4-bromo-5-methylthiophene-2-sulfonamide is sourced from PubChem (CID 58979539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).