aniline;5-(4-anilinobenzoyl)-2-chlorobenzenesulfonamide;5-(4-bromobenzoyl)-2-chlorobenzenesulfonamide

C38H31BrCl2N4O6S2 — CID 158520289

IUPACaniline;5-(4-anilinobenzoyl)-2-chlorobenzenesulfonamide;5-(4-bromobenzoyl)-2-chlorobenzenesulfonamide
SMILESNS(=O)(=O)c1cc(C(=O)c2ccc(Br)cc2)ccc1Cl.NS(=O)(=O)c1cc(C(=O)c2ccc(Nc3ccccc3)cc2)ccc1Cl.Nc1ccccc1
InChIInChI=1S/C19H15ClN2O3S.C13H9BrClNO3S.C6H7N/c20-17-11-8-14(12-18(17)26(21,24)25)19(23)13-6-9-16(10-7-13)22-15-4-2-1-3-5-15;14-10-4-1-8(2-5-10)13(17)9-3-6-11(15)12(7-9)20(16,18)19;7-6-4-2-1-3-5-6/h1-12,22H,(H2,21,24,25);1-7H,(H2,16,18,19);1-5H,7H2
InChIKeyHMDCXIRSSCBBRM-UHFFFAOYSA-N
MW854.63 g/mol
LogP8.21
Rot. Bonds8

About aniline;5-(4-anilinobenzoyl)-2-chlorobenzenesulfonamide;5-(4-bromobenzoyl)-2-chlorobenzenesulfonamide

aniline;5-(4-anilinobenzoyl)-2-chlorobenzenesulfonamide;5-(4-bromobenzoyl)-2-chlorobenzenesulfonamide (PubChem CID 158520289) has the molecular formula C38H31BrCl2N4O6S2 and a molecular weight of 854.63 g/mol. Its IUPAC name is aniline;5-(4-anilinobenzoyl)-2-chlorobenzenesulfonamide;5-(4-bromobenzoyl)-2-chlorobenzenesulfonamide.

Molecular Properties

Compound Nameaniline;5-(4-anilinobenzoyl)-2-chlorobenzenesulfonamide;5-(4-bromobenzoyl)-2-chlorobenzenesulfonamide
PubChem CID158520289
Molecular FormulaC38H31BrCl2N4O6S2
Molecular Weight854.63 g/mol
Exact Mass852.02
IUPAC Nameaniline;5-(4-anilinobenzoyl)-2-chlorobenzenesulfonamide;5-(4-bromobenzoyl)-2-chlorobenzenesulfonamide
SMILESNS(=O)(=O)c1cc(C(=O)c2ccc(Br)cc2)ccc1Cl.NS(=O)(=O)c1cc(C(=O)c2ccc(Nc3ccccc3)cc2)ccc1Cl.Nc1ccccc1
InChIInChI=1S/C19H15ClN2O3S.C13H9BrClNO3S.C6H7N/c20-17-11-8-14(12-18(17)26(21,24)25)19(23)13-6-9-16(10-7-13)22-15-4-2-1-3-5-15;14-10-4-1-8(2-5-10)13(17)9-3-6-11(15)12(7-9)20(16,18)19;7-6-4-2-1-3-5-6/h1-12,22H,(H2,21,24,25);1-7H,(H2,16,18,19);1-5H,7H2
InChIKeyHMDCXIRSSCBBRM-UHFFFAOYSA-N
XLogP8.21
TPSA192.51 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500854.63
LogP ≤ 58.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(4-chloro-3-sulfamoylbenzoyl)benzamide
CID 12850058
2-chloro-5-[4-(4-fluorophenyl)benzoyl]benzenesulfonamide
CID 58107414
2-chloro-5-[4-(3-phenylpropanoyl)benzoyl]benzenesulfonamide;4-(4-chloro-3-sulfamoylbenzoyl)benzoic acid;methane
CID 162149031
(4-anilino-3-chlorophenyl)-phenylmethanone
CID 14243389
(2S)-2-[(4-chloro-3-sulfamoylbenzoyl)amino]-2-phenylacetic acid
CID 71458070
2-chloro-5-(4-pyrrolidin-1-ylbenzoyl)benzenesulfonamide
CID 58107415
2-chloro-5-[4-(diethylamino)benzoyl]benzenesulfonamide
CID 58107394
[2-(4-benzamidophenyl)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate
CID 16569415
2-chloro-5-(3-phenyl-1H-indole-6-carbonyl)benzenesulfonamide
CID 58107485
4-chloro-N-(4-propan-2-ylphenyl)-3-sulfamoylbenzamide
CID 24641042
2-chloro-5-[4-(3,3-dimethylbutanoyl)benzoyl]benzenesulfonamide;4-(4-chloro-3-sulfamoylbenzoyl)benzoic acid;methane;2-methylpropan-2-amine
CID 158135205
2-chloro-5-(2-fluoro-6-phenylbenzoyl)benzenesulfonamide
CID 141249458

Frequently Asked Questions

What is the IUPAC name of aniline;5-(4-anilinobenzoyl)-2-chlorobenzenesulfonamide;5-(4-bromobenzoyl)-2-chlorobenzenesulfonamide?
The IUPAC name of aniline;5-(4-anilinobenzoyl)-2-chlorobenzenesulfonamide;5-(4-bromobenzoyl)-2-chlorobenzenesulfonamide (CID 158520289) is aniline;5-(4-anilinobenzoyl)-2-chlorobenzenesulfonamide;5-(4-bromobenzoyl)-2-chlorobenzenesulfonamide.
What is the SMILES notation for aniline;5-(4-anilinobenzoyl)-2-chlorobenzenesulfonamide;5-(4-bromobenzoyl)-2-chlorobenzenesulfonamide?
The canonical SMILES for aniline;5-(4-anilinobenzoyl)-2-chlorobenzenesulfonamide;5-(4-bromobenzoyl)-2-chlorobenzenesulfonamide is NS(=O)(=O)c1cc(C(=O)c2ccc(Br)cc2)ccc1Cl.NS(=O)(=O)c1cc(C(=O)c2ccc(Nc3ccccc3)cc2)ccc1Cl.Nc1ccccc1.
What is the InChIKey of aniline;5-(4-anilinobenzoyl)-2-chlorobenzenesulfonamide;5-(4-bromobenzoyl)-2-chlorobenzenesulfonamide?
The InChIKey is HMDCXIRSSCBBRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN2O3S.C13H9BrClNO3S.C6H7N/c20-17-11-8-14(12-18(17)26(21,24)25)19(23)13-6-9-16(10-7-13)22-15-4-2-1-3-5-15;14-10-4-1-8(2-5-10)13(17)9-3-6-11(15)12(7-9)20(16,18)19;7-6-4-2-1-3-5-6/h1-12,22H,(H2,21,24,25);1-7H,(H2,16,18,19);1-5H,7H2.
What are the key properties of aniline;5-(4-anilinobenzoyl)-2-chlorobenzenesulfonamide;5-(4-bromobenzoyl)-2-chlorobenzenesulfonamide?
aniline;5-(4-anilinobenzoyl)-2-chlorobenzenesulfonamide;5-(4-bromobenzoyl)-2-chlorobenzenesulfonamide has a molecular weight of 854.63 g/mol, XLogP of 8.21, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for aniline;5-(4-anilinobenzoyl)-2-chlorobenzenesulfonamide;5-(4-bromobenzoyl)-2-chlorobenzenesulfonamide is sourced from PubChem (CID 158520289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).