(2R)-2-[(4-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-propylbutanamide

C30H35ClFN3O5S — CID 100574712

IUPAC(2R)-2-[(4-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OCC)cc1
InChIInChI=1S/C30H35ClFN3O5S/c1-4-19-33-30(37)28(5-2)34(20-22-7-9-23(31)10-8-22)29(36)21-35(25-13-11-24(32)12-14-25)41(38,39)27-17-15-26(16-18-27)40-6-3/h7-18,28H,4-6,19-21H2,1-3H3,(H,33,37)/t28-/m1/s1
InChIKeySNDMIJVEZJFADM-MUUNZHRXSA-N
MW604.14 g/mol
LogP5.41
Rot. Bonds14

About (2R)-2-[(4-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-propylbutanamide

(2R)-2-[(4-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-propylbutanamide (PubChem CID 100574712) has the molecular formula C30H35ClFN3O5S and a molecular weight of 604.14 g/mol. Its IUPAC name is (2R)-2-[(4-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-propylbutanamide.

Molecular Properties

Compound Name(2R)-2-[(4-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-propylbutanamide
PubChem CID100574712
Molecular FormulaC30H35ClFN3O5S
Molecular Weight604.14 g/mol
Exact Mass603.20
IUPAC Name(2R)-2-[(4-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OCC)cc1
InChIInChI=1S/C30H35ClFN3O5S/c1-4-19-33-30(37)28(5-2)34(20-22-7-9-23(31)10-8-22)29(36)21-35(25-13-11-24(32)12-14-25)41(38,39)27-17-15-26(16-18-27)40-6-3/h7-18,28H,4-6,19-21H2,1-3H3,(H,33,37)/t28-/m1/s1
InChIKeySNDMIJVEZJFADM-MUUNZHRXSA-N
XLogP5.41
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.14
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[(4-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)butanamide
CID 125067329
2-[[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide
CID 132693291
2-[(4-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-propylbutanamide
CID 132695283
(2S)-2-[(3,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 100593661
(2R)-2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide
CID 100577888
2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide
CID 132689816
(2S)-2-[(2,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 100587325
2-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 132698422
(2R)-2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 100618783
N-butyl-2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
CID 132750980
2-[(4-chlorophenyl)methyl-[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-ethylbutanamide
CID 132692169
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 (2R)-2-[(4-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-propylbutanamide?
The IUPAC name of (2R)-2-[(4-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-propylbutanamide (CID 100574712) is (2R)-2-[(4-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-propylbutanamide.
What is the SMILES notation for (2R)-2-[(4-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-propylbutanamide?
The canonical SMILES for (2R)-2-[(4-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-propylbutanamide is CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OCC)cc1.
What is the InChIKey of (2R)-2-[(4-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-propylbutanamide?
The InChIKey is SNDMIJVEZJFADM-MUUNZHRXSA-N. The full InChI is InChI=1S/C30H35ClFN3O5S/c1-4-19-33-30(37)28(5-2)34(20-22-7-9-23(31)10-8-22)29(36)21-35(25-13-11-24(32)12-14-25)41(38,39)27-17-15-26(16-18-27)40-6-3/h7-18,28H,4-6,19-21H2,1-3H3,(H,33,37)/t28-/m1/s1.
What are the key properties of (2R)-2-[(4-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-propylbutanamide?
(2R)-2-[(4-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-propylbutanamide has a molecular weight of 604.14 g/mol, XLogP of 5.41, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-propylbutanamide is sourced from PubChem (CID 100574712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).