2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-(2-hydroxycyclohexyl)-N-methylacetamide

C23H29BrN2O5S — CID 43897196

IUPAC2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-(2-hydroxycyclohexyl)-N-methylacetamide
SMILESCCOc1ccc(N(CC(=O)N(C)C2CCCCC2O)S(=O)(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C23H29BrN2O5S/c1-3-31-19-12-10-18(11-13-19)26(32(29,30)20-14-8-17(24)9-15-20)16-23(28)25(2)21-6-4-5-7-22(21)27/h8-15,21-22,27H,3-7,16H2,1-2H3
InChIKeyBRAJLPDOWDQCHI-UHFFFAOYSA-N
MW525.47 g/mol
LogP3.81
Rot. Bonds8

About 2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-(2-hydroxycyclohexyl)-N-methylacetamide

2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-(2-hydroxycyclohexyl)-N-methylacetamide (PubChem CID 43897196) has the molecular formula C23H29BrN2O5S and a molecular weight of 525.47 g/mol. Its IUPAC name is 2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-(2-hydroxycyclohexyl)-N-methylacetamide.

Molecular Properties

Compound Name2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-(2-hydroxycyclohexyl)-N-methylacetamide
PubChem CID43897196
Molecular FormulaC23H29BrN2O5S
Molecular Weight525.47 g/mol
Exact Mass524.10
IUPAC Name2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-(2-hydroxycyclohexyl)-N-methylacetamide
SMILESCCOc1ccc(N(CC(=O)N(C)C2CCCCC2O)S(=O)(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C23H29BrN2O5S/c1-3-31-19-12-10-18(11-13-19)26(32(29,30)20-14-8-17(24)9-15-20)16-23(28)25(2)21-6-4-5-7-22(21)27/h8-15,21-22,27H,3-7,16H2,1-2H3
InChIKeyBRAJLPDOWDQCHI-UHFFFAOYSA-N
XLogP3.81
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.47
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(N-(4-ethoxyphenyl)sulfonylanilino)-N-(2-hydroxycyclohexyl)-N-methylacetamide
CID 43897141
N-cyclopentyl-2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)-N-methylacetamide
CID 92681273
N-cyclohexyl-2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)-N-methylacetamide
CID 38018575
2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetamide
CID 50893049
2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)-N-cyclopentyl-N-methylacetamide
CID 28633740
N-(2-hydroxycyclohexyl)-2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)-N-methylacetamide
CID 43897751
N-(2-hydroxycyclohexyl)-2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-methylacetamide
CID 43894224
(2R)-2-[(4-bromophenyl)methyl-[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 125101741
N-(2-hydroxycyclohexyl)-N-methyl-2-(N-methylsulfonyl-4-propan-2-yloxyanilino)acetamide
CID 43901158
(2R)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentylbutanamide
CID 125056049
(2R)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 125051252
(2R)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125061370

Frequently Asked Questions

What is the IUPAC name of 2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-(2-hydroxycyclohexyl)-N-methylacetamide?
The IUPAC name of 2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-(2-hydroxycyclohexyl)-N-methylacetamide (CID 43897196) is 2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-(2-hydroxycyclohexyl)-N-methylacetamide.
What is the SMILES notation for 2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-(2-hydroxycyclohexyl)-N-methylacetamide?
The canonical SMILES for 2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-(2-hydroxycyclohexyl)-N-methylacetamide is CCOc1ccc(N(CC(=O)N(C)C2CCCCC2O)S(=O)(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of 2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-(2-hydroxycyclohexyl)-N-methylacetamide?
The InChIKey is BRAJLPDOWDQCHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29BrN2O5S/c1-3-31-19-12-10-18(11-13-19)26(32(29,30)20-14-8-17(24)9-15-20)16-23(28)25(2)21-6-4-5-7-22(21)27/h8-15,21-22,27H,3-7,16H2,1-2H3.
What are the key properties of 2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-(2-hydroxycyclohexyl)-N-methylacetamide?
2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-(2-hydroxycyclohexyl)-N-methylacetamide has a molecular weight of 525.47 g/mol, XLogP of 3.81, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-(2-hydroxycyclohexyl)-N-methylacetamide is sourced from PubChem (CID 43897196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).