(2S)-2-[(4-bromophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-cyclohexylpropanamide

C32H37BrFN3O5S — CID 100568766

IUPAC(2S)-2-[(4-bromophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-cyclohexylpropanamide
SMILESCCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(Br)cc2)[C@@H](C)C(=O)NC2CCCCC2)c2ccc(F)cc2)cc1
InChIInChI=1S/C32H37BrFN3O5S/c1-3-42-29-17-19-30(20-18-29)43(40,41)37(28-15-13-26(34)14-16-28)22-31(38)36(21-24-9-11-25(33)12-10-24)23(2)32(39)35-27-7-5-4-6-8-27/h9-20,23,27H,3-8,21-22H2,1-2H3,(H,35,39)/t23-/m0/s1
InChIKeyRYUVBEUGABLUNO-QHCPKHFHSA-N
MW674.63 g/mol
LogP6.05
Rot. Bonds12

About (2S)-2-[(4-bromophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-cyclohexylpropanamide

(2S)-2-[(4-bromophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-cyclohexylpropanamide (PubChem CID 100568766) has the molecular formula C32H37BrFN3O5S and a molecular weight of 674.63 g/mol. Its IUPAC name is (2S)-2-[(4-bromophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-cyclohexylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(4-bromophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-cyclohexylpropanamide
PubChem CID100568766
Molecular FormulaC32H37BrFN3O5S
Molecular Weight674.63 g/mol
Exact Mass673.16
IUPAC Name(2S)-2-[(4-bromophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-cyclohexylpropanamide
SMILESCCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(Br)cc2)[C@@H](C)C(=O)NC2CCCCC2)c2ccc(F)cc2)cc1
InChIInChI=1S/C32H37BrFN3O5S/c1-3-42-29-17-19-30(20-18-29)43(40,41)37(28-15-13-26(34)14-16-28)22-31(38)36(21-24-9-11-25(33)12-10-24)23(2)32(39)35-27-7-5-4-6-8-27/h9-20,23,27H,3-8,21-22H2,1-2H3,(H,35,39)/t23-/m0/s1
InChIKeyRYUVBEUGABLUNO-QHCPKHFHSA-N
XLogP6.05
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.63
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125060581
(2S)-N-cyclohexyl-2-[[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 100514449
N-cyclohexyl-2-[[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 132637229
(2R)-2-[(4-bromophenyl)methyl-[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 125101741
(2R)-2-[(4-bromophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 125101299
2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132642653
(2R)-2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 125050103
(2S)-2-[(4-bromophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100637535
N-cyclohexyl-2-[[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
CID 132635450
2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 133196225
2-[(4-bromophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-ethylpropanamide
CID 132639231
(2R)-N-cyclopentyl-2-[[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
CID 125050254

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-bromophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-cyclohexylpropanamide?
The IUPAC name of (2S)-2-[(4-bromophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-cyclohexylpropanamide (CID 100568766) is (2S)-2-[(4-bromophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-cyclohexylpropanamide.
What is the SMILES notation for (2S)-2-[(4-bromophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-cyclohexylpropanamide?
The canonical SMILES for (2S)-2-[(4-bromophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-cyclohexylpropanamide is CCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(Br)cc2)[C@@H](C)C(=O)NC2CCCCC2)c2ccc(F)cc2)cc1.
What is the InChIKey of (2S)-2-[(4-bromophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-cyclohexylpropanamide?
The InChIKey is RYUVBEUGABLUNO-QHCPKHFHSA-N. The full InChI is InChI=1S/C32H37BrFN3O5S/c1-3-42-29-17-19-30(20-18-29)43(40,41)37(28-15-13-26(34)14-16-28)22-31(38)36(21-24-9-11-25(33)12-10-24)23(2)32(39)35-27-7-5-4-6-8-27/h9-20,23,27H,3-8,21-22H2,1-2H3,(H,35,39)/t23-/m0/s1.
What are the key properties of (2S)-2-[(4-bromophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-cyclohexylpropanamide?
(2S)-2-[(4-bromophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-cyclohexylpropanamide has a molecular weight of 674.63 g/mol, XLogP of 6.05, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-bromophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-cyclohexylpropanamide is sourced from PubChem (CID 100568766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).