2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-[(1S)-1-(2-methoxyphenyl)ethyl]acetamide

C25H27BrN2O5S — CID 100546093

IUPAC2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-[(1S)-1-(2-methoxyphenyl)ethyl]acetamide
SMILESCCOc1ccc(N(CC(=O)N[C@@H](C)c2ccccc2OC)S(=O)(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C25H27BrN2O5S/c1-4-33-21-13-11-20(12-14-21)28(34(30,31)22-15-9-19(26)10-16-22)17-25(29)27-18(2)23-7-5-6-8-24(23)32-3/h5-16,18H,4,17H2,1-3H3,(H,27,29)/t18-/m0/s1
InChIKeyYRZQKTFGRDQRTD-SFHVURJKSA-N
MW547.47 g/mol
LogP4.93
Rot. Bonds10

About 2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-[(1S)-1-(2-methoxyphenyl)ethyl]acetamide

2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-[(1S)-1-(2-methoxyphenyl)ethyl]acetamide (PubChem CID 100546093) has the molecular formula C25H27BrN2O5S and a molecular weight of 547.47 g/mol. Its IUPAC name is 2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-[(1S)-1-(2-methoxyphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-[(1S)-1-(2-methoxyphenyl)ethyl]acetamide
PubChem CID100546093
Molecular FormulaC25H27BrN2O5S
Molecular Weight547.47 g/mol
Exact Mass546.08
IUPAC Name2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-[(1S)-1-(2-methoxyphenyl)ethyl]acetamide
SMILESCCOc1ccc(N(CC(=O)N[C@@H](C)c2ccccc2OC)S(=O)(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C25H27BrN2O5S/c1-4-33-21-13-11-20(12-14-21)28(34(30,31)22-15-9-19(26)10-16-22)17-25(29)27-18(2)23-7-5-6-8-24(23)32-3/h5-16,18H,4,17H2,1-3H3,(H,27,29)/t18-/m0/s1
InChIKeyYRZQKTFGRDQRTD-SFHVURJKSA-N
XLogP4.93
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.47
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N-[1-(2-methoxyphenyl)ethyl]acetamide
CID 133202270
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)-N-[1-(2-methoxyphenyl)ethyl]acetamide
CID 133164937
2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[(1S)-1-(4-ethoxyphenyl)ethyl]acetamide
CID 30304216
2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]acetamide
CID 125058440
2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[1-(2-methoxyphenyl)ethyl]acetamide
CID 24607004
2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 100564056
2-[(4-ethoxyphenyl)sulfonyl-methylamino]-N-[(1R)-1-(2-methoxyphenyl)ethyl]acetamide
CID 28546628
N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 125052912
2-[(4-bromophenyl)sulfonyl-methylamino]-N-[(1S)-1-(2-methoxyphenyl)ethyl]acetamide
CID 28544990
2-(N-(4-ethoxyphenyl)sulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)ethyl]acetamide
CID 30377521
2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]acetamide
CID 125084920
2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-[(S)-(4-methylphenyl)-phenylmethyl]acetamide
CID 94862181

Frequently Asked Questions

What is the IUPAC name of 2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-[(1S)-1-(2-methoxyphenyl)ethyl]acetamide?
The IUPAC name of 2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-[(1S)-1-(2-methoxyphenyl)ethyl]acetamide (CID 100546093) is 2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-[(1S)-1-(2-methoxyphenyl)ethyl]acetamide.
What is the SMILES notation for 2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-[(1S)-1-(2-methoxyphenyl)ethyl]acetamide?
The canonical SMILES for 2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-[(1S)-1-(2-methoxyphenyl)ethyl]acetamide is CCOc1ccc(N(CC(=O)N[C@@H](C)c2ccccc2OC)S(=O)(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of 2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-[(1S)-1-(2-methoxyphenyl)ethyl]acetamide?
The InChIKey is YRZQKTFGRDQRTD-SFHVURJKSA-N. The full InChI is InChI=1S/C25H27BrN2O5S/c1-4-33-21-13-11-20(12-14-21)28(34(30,31)22-15-9-19(26)10-16-22)17-25(29)27-18(2)23-7-5-6-8-24(23)32-3/h5-16,18H,4,17H2,1-3H3,(H,27,29)/t18-/m0/s1.
What are the key properties of 2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-[(1S)-1-(2-methoxyphenyl)ethyl]acetamide?
2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-[(1S)-1-(2-methoxyphenyl)ethyl]acetamide has a molecular weight of 547.47 g/mol, XLogP of 4.93, 10 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-[(1S)-1-(2-methoxyphenyl)ethyl]acetamide is sourced from PubChem (CID 100546093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).