2-[[2-[3-bromo-2-(4-methylphenyl)sulfonylanilino]acetyl]amino]-N-(2-phenylethyl)benzamide

C30H28BrN3O4S — CID 22307585

IUPAC2-[[2-[3-bromo-2-(4-methylphenyl)sulfonylanilino]acetyl]amino]-N-(2-phenylethyl)benzamide
SMILESCc1ccc(S(=O)(=O)c2c(Br)cccc2NCC(=O)Nc2ccccc2C(=O)NCCc2ccccc2)cc1
InChIInChI=1S/C30H28BrN3O4S/c1-21-14-16-23(17-15-21)39(37,38)29-25(31)11-7-13-27(29)33-20-28(35)34-26-12-6-5-10-24(26)30(36)32-19-18-22-8-3-2-4-9-22/h2-17,33H,18-20H2,1H3,(H,32,36)(H,34,35)
InChIKeyHKJXQMHGEOXGFT-UHFFFAOYSA-N
MW606.54 g/mol
LogP5.61
Rot. Bonds10

About 2-[[2-[3-bromo-2-(4-methylphenyl)sulfonylanilino]acetyl]amino]-N-(2-phenylethyl)benzamide

2-[[2-[3-bromo-2-(4-methylphenyl)sulfonylanilino]acetyl]amino]-N-(2-phenylethyl)benzamide (PubChem CID 22307585) has the molecular formula C30H28BrN3O4S and a molecular weight of 606.54 g/mol. Its IUPAC name is 2-[[2-[3-bromo-2-(4-methylphenyl)sulfonylanilino]acetyl]amino]-N-(2-phenylethyl)benzamide.

Molecular Properties

Compound Name2-[[2-[3-bromo-2-(4-methylphenyl)sulfonylanilino]acetyl]amino]-N-(2-phenylethyl)benzamide
PubChem CID22307585
Molecular FormulaC30H28BrN3O4S
Molecular Weight606.54 g/mol
Exact Mass605.10
IUPAC Name2-[[2-[3-bromo-2-(4-methylphenyl)sulfonylanilino]acetyl]amino]-N-(2-phenylethyl)benzamide
SMILESCc1ccc(S(=O)(=O)c2c(Br)cccc2NCC(=O)Nc2ccccc2C(=O)NCCc2ccccc2)cc1
InChIInChI=1S/C30H28BrN3O4S/c1-21-14-16-23(17-15-21)39(37,38)29-25(31)11-7-13-27(29)33-20-28(35)34-26-12-6-5-10-24(26)30(36)32-19-18-22-8-3-2-4-9-22/h2-17,33H,18-20H2,1H3,(H,32,36)(H,34,35)
InChIKeyHKJXQMHGEOXGFT-UHFFFAOYSA-N
XLogP5.61
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.54
LogP ≤ 55.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-[4-chloro-2-(4-methylphenyl)sulfonylanilino]acetyl]amino]-N-(2-phenylethyl)benzamide
CID 22305239
2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-N-(2-phenylethyl)benzamide
CID 9103398
2-[[2-[(2-phenylacetyl)amino]acetyl]amino]-N-(2-phenylethyl)benzamide
CID 33252278
2-[[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-phenylethyl)benzamide
CID 3652560
[2-oxo-2-[2-(2-phenylethylcarbamoyl)anilino]ethyl] 4-methylbenzoate
CID 9018254
2-[[2-(3,4-dimethylanilino)-2-oxoethyl]amino]-N-(2-phenylethyl)benzamide
CID 9103404
2-[[2-(2-methoxyethylamino)acetyl]amino]-N-(2-phenylethyl)benzamide;hydrochloride
CID 119676959
2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]amino]-N-(2-phenylethyl)benzamide
CID 126126465
2-[[2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-phenylethyl)benzamide
CID 5186613
2-[[2-(3-chloroanilino)-2-oxoethyl]amino]-N-(2-phenylethyl)benzamide
CID 9103465
2-[(4-bromophenyl)sulfonylamino]-N-(2-phenylethyl)benzamide
CID 2333846
2-[[2-(2,5-dimethylphenoxy)acetyl]amino]-N-(2-phenylethyl)benzamide
CID 4929756

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[3-bromo-2-(4-methylphenyl)sulfonylanilino]acetyl]amino]-N-(2-phenylethyl)benzamide?
The IUPAC name of 2-[[2-[3-bromo-2-(4-methylphenyl)sulfonylanilino]acetyl]amino]-N-(2-phenylethyl)benzamide (CID 22307585) is 2-[[2-[3-bromo-2-(4-methylphenyl)sulfonylanilino]acetyl]amino]-N-(2-phenylethyl)benzamide.
What is the SMILES notation for 2-[[2-[3-bromo-2-(4-methylphenyl)sulfonylanilino]acetyl]amino]-N-(2-phenylethyl)benzamide?
The canonical SMILES for 2-[[2-[3-bromo-2-(4-methylphenyl)sulfonylanilino]acetyl]amino]-N-(2-phenylethyl)benzamide is Cc1ccc(S(=O)(=O)c2c(Br)cccc2NCC(=O)Nc2ccccc2C(=O)NCCc2ccccc2)cc1.
What is the InChIKey of 2-[[2-[3-bromo-2-(4-methylphenyl)sulfonylanilino]acetyl]amino]-N-(2-phenylethyl)benzamide?
The InChIKey is HKJXQMHGEOXGFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28BrN3O4S/c1-21-14-16-23(17-15-21)39(37,38)29-25(31)11-7-13-27(29)33-20-28(35)34-26-12-6-5-10-24(26)30(36)32-19-18-22-8-3-2-4-9-22/h2-17,33H,18-20H2,1H3,(H,32,36)(H,34,35).
What are the key properties of 2-[[2-[3-bromo-2-(4-methylphenyl)sulfonylanilino]acetyl]amino]-N-(2-phenylethyl)benzamide?
2-[[2-[3-bromo-2-(4-methylphenyl)sulfonylanilino]acetyl]amino]-N-(2-phenylethyl)benzamide has a molecular weight of 606.54 g/mol, XLogP of 5.61, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[3-bromo-2-(4-methylphenyl)sulfonylanilino]acetyl]amino]-N-(2-phenylethyl)benzamide is sourced from PubChem (CID 22307585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).