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

C30H35ClFN3O5S — CID 132750949

IUPAC2-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
SMILESCCOc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)C(C)C(=O)NCC(C)C)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C30H35ClFN3O5S/c1-5-40-27-14-12-26(13-15-27)35(41(38,39)28-16-8-24(31)9-17-28)20-29(36)34(19-23-6-10-25(32)11-7-23)22(4)30(37)33-18-21(2)3/h6-17,21-22H,5,18-20H2,1-4H3,(H,33,37)
InChIKeyPBBYFAOZMDUMJA-UHFFFAOYSA-N
MW604.14 g/mol
LogP5.26
Rot. Bonds13

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

2-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide (PubChem CID 132750949) has the molecular formula C30H35ClFN3O5S and a molecular weight of 604.14 g/mol. Its IUPAC name is 2-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide.

Molecular Properties

Compound Name2-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
PubChem CID132750949
Molecular FormulaC30H35ClFN3O5S
Molecular Weight604.14 g/mol
Exact Mass603.20
IUPAC Name2-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
SMILESCCOc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)C(C)C(=O)NCC(C)C)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C30H35ClFN3O5S/c1-5-40-27-14-12-26(13-15-27)35(41(38,39)28-16-8-24(31)9-17-28)20-29(36)34(19-23-6-10-25(32)11-7-23)22(4)30(37)33-18-21(2)3/h6-17,21-22H,5,18-20H2,1-4H3,(H,33,37)
InChIKeyPBBYFAOZMDUMJA-UHFFFAOYSA-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-[(4-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 132753958
(2R)-2-[(4-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)butanamide
CID 125067329
(2R)-2-[[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 125067770
(2R)-2-[[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 125083385
(2R)-2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 125067347
(2S)-2-[(4-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 100680767
(2S)-2-[(3-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 100716526
(2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 125074818
2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132744362
(2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 125087438
2-[(4-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133172087
2-[[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylpropanamide
CID 132691942

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide?
The IUPAC name of 2-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide (CID 132750949) is 2-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide.
What is the SMILES notation for 2-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide?
The canonical SMILES for 2-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide is CCOc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)C(C)C(=O)NCC(C)C)S(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide?
The InChIKey is PBBYFAOZMDUMJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClFN3O5S/c1-5-40-27-14-12-26(13-15-27)35(41(38,39)28-16-8-24(31)9-17-28)20-29(36)34(19-23-6-10-25(32)11-7-23)22(4)30(37)33-18-21(2)3/h6-17,21-22H,5,18-20H2,1-4H3,(H,33,37).
What are the key properties of 2-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide?
2-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-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 2-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 132750949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).