(2S)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide

C31H38BrN3O6S — CID 100615271

IUPAC(2S)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
SMILESCCOc1ccc(N(CC(=O)N(Cc2ccc(OC)cc2)[C@@H](C)C(=O)N[C@@H](C)CC)S(=O)(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C31H38BrN3O6S/c1-6-22(3)33-31(37)23(4)34(20-24-8-14-27(40-5)15-9-24)30(36)21-35(26-12-16-28(17-13-26)41-7-2)42(38,39)29-18-10-25(32)11-19-29/h8-19,22-23H,6-7,20-21H2,1-5H3,(H,33,37)/t22-,23-/m0/s1
InChIKeyWYPDFWQXFQPNOP-GOTSBHOMSA-N
MW660.63 g/mol
LogP5.38
Rot. Bonds14

About (2S)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide

(2S)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide (PubChem CID 100615271) has the molecular formula C31H38BrN3O6S and a molecular weight of 660.63 g/mol. Its IUPAC name is (2S)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
PubChem CID100615271
Molecular FormulaC31H38BrN3O6S
Molecular Weight660.63 g/mol
Exact Mass659.17
IUPAC Name(2S)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
SMILESCCOc1ccc(N(CC(=O)N(Cc2ccc(OC)cc2)[C@@H](C)C(=O)N[C@@H](C)CC)S(=O)(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C31H38BrN3O6S/c1-6-22(3)33-31(37)23(4)34(20-24-8-14-27(40-5)15-9-24)30(36)21-35(26-12-16-28(17-13-26)41-7-2)42(38,39)29-18-10-25(32)11-19-29/h8-19,22-23H,6-7,20-21H2,1-5H3,(H,33,37)/t22-,23-/m0/s1
InChIKeyWYPDFWQXFQPNOP-GOTSBHOMSA-N
XLogP5.38
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.63
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-butan-2-ylpropanamide
CID 132756954
(2S)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 100544796
(2S)-2-[(4-bromophenyl)methyl-[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 125109387
(2S)-2-[(4-bromophenyl)methyl-[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 125098172
2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-butan-2-ylpropanamide
CID 133226461
N-butan-2-yl-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 132750034
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 125078412
(2R)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 125045382
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 100544752
(2S)-N-[(2R)-butan-2-yl]-2-[(4-methoxyphenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]propanamide
CID 125093030
(2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]propanamide
CID 100562173
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
CID 125071703

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide?
The IUPAC name of (2S)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide (CID 100615271) is (2S)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide.
What is the SMILES notation for (2S)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide?
The canonical SMILES for (2S)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide is CCOc1ccc(N(CC(=O)N(Cc2ccc(OC)cc2)[C@@H](C)C(=O)N[C@@H](C)CC)S(=O)(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of (2S)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide?
The InChIKey is WYPDFWQXFQPNOP-GOTSBHOMSA-N. The full InChI is InChI=1S/C31H38BrN3O6S/c1-6-22(3)33-31(37)23(4)34(20-24-8-14-27(40-5)15-9-24)30(36)21-35(26-12-16-28(17-13-26)41-7-2)42(38,39)29-18-10-25(32)11-19-29/h8-19,22-23H,6-7,20-21H2,1-5H3,(H,33,37)/t22-,23-/m0/s1.
What are the key properties of (2S)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide?
(2S)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide has a molecular weight of 660.63 g/mol, XLogP of 5.38, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide is sourced from PubChem (CID 100615271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).