2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-[(2S)-butan-2-yl]acetamide

C20H25BrN2O4S — CID 2188265

IUPAC2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-[(2S)-butan-2-yl]acetamide
SMILESCCOc1ccc(N(CC(=O)N[C@@H](C)CC)S(=O)(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C20H25BrN2O4S/c1-4-15(3)22-20(24)14-23(17-8-10-18(11-9-17)27-5-2)28(25,26)19-12-6-16(21)7-13-19/h6-13,15H,4-5,14H2,1-3H3,(H,22,24)/t15-/m0/s1
InChIKeyXZXYNHFMRCYUJT-HNNXBMFYSA-N
MW469.40 g/mol
LogP3.96
Rot. Bonds9

About 2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-[(2S)-butan-2-yl]acetamide

2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-[(2S)-butan-2-yl]acetamide (PubChem CID 2188265) has the molecular formula C20H25BrN2O4S and a molecular weight of 469.40 g/mol. Its IUPAC name is 2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-[(2S)-butan-2-yl]acetamide.

Molecular Properties

Compound Name2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-[(2S)-butan-2-yl]acetamide
PubChem CID2188265
Molecular FormulaC20H25BrN2O4S
Molecular Weight469.40 g/mol
Exact Mass468.07
IUPAC Name2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-[(2S)-butan-2-yl]acetamide
SMILESCCOc1ccc(N(CC(=O)N[C@@H](C)CC)S(=O)(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C20H25BrN2O4S/c1-4-15(3)22-20(24)14-23(17-8-10-18(11-9-17)27-5-2)28(25,26)19-12-6-16(21)7-13-19/h6-13,15H,4-5,14H2,1-3H3,(H,22,24)/t15-/m0/s1
InChIKeyXZXYNHFMRCYUJT-HNNXBMFYSA-N
XLogP3.96
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.40
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-[(2S)-butan-2-yl]acetamide?
The IUPAC name of 2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-[(2S)-butan-2-yl]acetamide (CID 2188265) is 2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-[(2S)-butan-2-yl]acetamide.
What is the SMILES notation for 2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-[(2S)-butan-2-yl]acetamide?
The canonical SMILES for 2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-[(2S)-butan-2-yl]acetamide is CCOc1ccc(N(CC(=O)N[C@@H](C)CC)S(=O)(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of 2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-[(2S)-butan-2-yl]acetamide?
The InChIKey is XZXYNHFMRCYUJT-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H25BrN2O4S/c1-4-15(3)22-20(24)14-23(17-8-10-18(11-9-17)27-5-2)28(25,26)19-12-6-16(21)7-13-19/h6-13,15H,4-5,14H2,1-3H3,(H,22,24)/t15-/m0/s1.
What are the key properties of 2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-[(2S)-butan-2-yl]acetamide?
2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-[(2S)-butan-2-yl]acetamide has a molecular weight of 469.40 g/mol, XLogP of 3.96, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-[(2S)-butan-2-yl]acetamide is sourced from PubChem (CID 2188265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).