(2S)-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide

C30H35ClFN3O5S — CID 100722094

IUPAC(2S)-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
SMILESCCOc1ccccc1N(CC(=O)N(Cc1ccccc1F)[C@@H](C)C(=O)NCC(C)C)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C30H35ClFN3O5S/c1-5-40-28-13-9-8-12-27(28)35(41(38,39)25-16-14-24(31)15-17-25)20-29(36)34(19-23-10-6-7-11-26(23)32)22(4)30(37)33-18-21(2)3/h6-17,21-22H,5,18-20H2,1-4H3,(H,33,37)/t22-/m0/s1
InChIKeyVDTGMEINRJPHFV-QFIPXVFZSA-N
MW604.14 g/mol
LogP5.26
Rot. Bonds13

About (2S)-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide

(2S)-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide (PubChem CID 100722094) has the molecular formula C30H35ClFN3O5S and a molecular weight of 604.14 g/mol. Its IUPAC name is (2S)-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
PubChem CID100722094
Molecular FormulaC30H35ClFN3O5S
Molecular Weight604.14 g/mol
Exact Mass603.20
IUPAC Name(2S)-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
SMILESCCOc1ccccc1N(CC(=O)N(Cc1ccccc1F)[C@@H](C)C(=O)NCC(C)C)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C30H35ClFN3O5S/c1-5-40-28-13-9-8-12-27(28)35(41(38,39)25-16-14-24(31)15-17-25)20-29(36)34(19-23-10-6-7-11-26(23)32)22(4)30(37)33-18-21(2)3/h6-17,21-22H,5,18-20H2,1-4H3,(H,33,37)/t22-/m0/s1
InChIKeyVDTGMEINRJPHFV-QFIPXVFZSA-N
XLogP5.26
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.14
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2,4-dichlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 132758551
2-[(2-fluorophenyl)methyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 133205253
2-[(2-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-N-(2-methylpropyl)butanamide
CID 132755796
2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 133205118
(2R)-2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 125084209
(2R)-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide
CID 125053292
(2R)-2-[[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 125083596
(2S)-N-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 100647877
2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 133205179
(2S)-N-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 100562303
2-[benzyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 132742066
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 125110186

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide?
The IUPAC name of (2S)-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide (CID 100722094) is (2S)-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide.
What is the SMILES notation for (2S)-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide?
The canonical SMILES for (2S)-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide is CCOc1ccccc1N(CC(=O)N(Cc1ccccc1F)[C@@H](C)C(=O)NCC(C)C)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of (2S)-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide?
The InChIKey is VDTGMEINRJPHFV-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H35ClFN3O5S/c1-5-40-28-13-9-8-12-27(28)35(41(38,39)25-16-14-24(31)15-17-25)20-29(36)34(19-23-10-6-7-11-26(23)32)22(4)30(37)33-18-21(2)3/h6-17,21-22H,5,18-20H2,1-4H3,(H,33,37)/t22-/m0/s1.
What are the key properties of (2S)-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide?
(2S)-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide has a molecular weight of 604.14 g/mol, XLogP of 5.26, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 100722094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).