N-[2-(4-bromo-N-[(2-hydroxy-2,2-diphenylacetyl)amino]anilino)-2-oxoethyl]-4-methylbenzenesulfonamide

C29H26BrN3O5S — CID 3442277

IUPACN-[2-(4-bromo-N-[(2-hydroxy-2,2-diphenylacetyl)amino]anilino)-2-oxoethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC(=O)N(NC(=O)C(O)(c2ccccc2)c2ccccc2)c2ccc(Br)cc2)cc1
InChIInChI=1S/C29H26BrN3O5S/c1-21-12-18-26(19-13-21)39(37,38)31-20-27(34)33(25-16-14-24(30)15-17-25)32-28(35)29(36,22-8-4-2-5-9-22)23-10-6-3-7-11-23/h2-19,31,36H,20H2,1H3,(H,32,35)
InChIKeyRSHWPCJZUXNHNH-UHFFFAOYSA-N
MW608.51 g/mol
LogP4.04
Rot. Bonds8

About N-[2-(4-bromo-N-[(2-hydroxy-2,2-diphenylacetyl)amino]anilino)-2-oxoethyl]-4-methylbenzenesulfonamide

N-[2-(4-bromo-N-[(2-hydroxy-2,2-diphenylacetyl)amino]anilino)-2-oxoethyl]-4-methylbenzenesulfonamide (PubChem CID 3442277) has the molecular formula C29H26BrN3O5S and a molecular weight of 608.51 g/mol. Its IUPAC name is N-[2-(4-bromo-N-[(2-hydroxy-2,2-diphenylacetyl)amino]anilino)-2-oxoethyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(4-bromo-N-[(2-hydroxy-2,2-diphenylacetyl)amino]anilino)-2-oxoethyl]-4-methylbenzenesulfonamide
PubChem CID3442277
Molecular FormulaC29H26BrN3O5S
Molecular Weight608.51 g/mol
Exact Mass607.08
IUPAC NameN-[2-(4-bromo-N-[(2-hydroxy-2,2-diphenylacetyl)amino]anilino)-2-oxoethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC(=O)N(NC(=O)C(O)(c2ccccc2)c2ccccc2)c2ccc(Br)cc2)cc1
InChIInChI=1S/C29H26BrN3O5S/c1-21-12-18-26(19-13-21)39(37,38)31-20-27(34)33(25-16-14-24(30)15-17-25)32-28(35)29(36,22-8-4-2-5-9-22)23-10-6-3-7-11-23/h2-19,31,36H,20H2,1H3,(H,32,35)
InChIKeyRSHWPCJZUXNHNH-UHFFFAOYSA-N
XLogP4.04
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.51
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(2R)-1-(N-[[2-hydroxy-2,2-bis(4-methylphenyl)acetyl]amino]anilino)-1-oxopropan-2-yl]-4-methylbenzenesulfonamide
CID 6998353
4-bromo-N-[(2R)-2-hydroxy-2-phenylpropyl]benzenesulfonamide
CID 95368070
N-[2-[(4-bromophenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide
CID 31836630
N-(2-bromophenyl)-2-[(4-methylphenyl)sulfonylamino]acetamide
CID 1319136
N-[(2Z)-2-benzylidene-3,3-dimethylbutyl]-4-methylbenzenesulfonamide
CID 10043080
4-bromo-N-(3-methyl-2-oxobutyl)benzenesulfonamide
CID 64996479
4-bromo-N-(1-bromo-2-phenylpropan-2-yl)benzenesulfonamide
CID 105060233
2-[(4-bromophenyl)sulfonylamino]-N-(2-methylphenyl)acetamide
CID 1316963
4-bromo-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzenesulfonamide
CID 90498080
N-(2,3-dimethyl-2-phenylbut-3-enyl)-4-methylbenzenesulfonamide
CID 10065175
N-(hydroxymethyl)-4-methylbenzenesulfonamide;methane
CID 161281270
N-[(4-bromophenyl)methyl]-4-methylbenzenesulfonamide
CID 3370668

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromo-N-[(2-hydroxy-2,2-diphenylacetyl)amino]anilino)-2-oxoethyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[2-(4-bromo-N-[(2-hydroxy-2,2-diphenylacetyl)amino]anilino)-2-oxoethyl]-4-methylbenzenesulfonamide (CID 3442277) is N-[2-(4-bromo-N-[(2-hydroxy-2,2-diphenylacetyl)amino]anilino)-2-oxoethyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-(4-bromo-N-[(2-hydroxy-2,2-diphenylacetyl)amino]anilino)-2-oxoethyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[2-(4-bromo-N-[(2-hydroxy-2,2-diphenylacetyl)amino]anilino)-2-oxoethyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCC(=O)N(NC(=O)C(O)(c2ccccc2)c2ccccc2)c2ccc(Br)cc2)cc1.
What is the InChIKey of N-[2-(4-bromo-N-[(2-hydroxy-2,2-diphenylacetyl)amino]anilino)-2-oxoethyl]-4-methylbenzenesulfonamide?
The InChIKey is RSHWPCJZUXNHNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26BrN3O5S/c1-21-12-18-26(19-13-21)39(37,38)31-20-27(34)33(25-16-14-24(30)15-17-25)32-28(35)29(36,22-8-4-2-5-9-22)23-10-6-3-7-11-23/h2-19,31,36H,20H2,1H3,(H,32,35).
What are the key properties of N-[2-(4-bromo-N-[(2-hydroxy-2,2-diphenylacetyl)amino]anilino)-2-oxoethyl]-4-methylbenzenesulfonamide?
N-[2-(4-bromo-N-[(2-hydroxy-2,2-diphenylacetyl)amino]anilino)-2-oxoethyl]-4-methylbenzenesulfonamide has a molecular weight of 608.51 g/mol, XLogP of 4.04, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromo-N-[(2-hydroxy-2,2-diphenylacetyl)amino]anilino)-2-oxoethyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 3442277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).