2-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-propan-2-ylbutanamide

C28H30Cl2FN3O4S — CID 132694705

IUPAC2-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-propan-2-ylbutanamide
SMILESCCC(C(=O)NC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C28H30Cl2FN3O4S/c1-4-26(28(36)32-19(2)3)33(17-20-10-12-21(29)13-11-20)27(35)18-34(22-14-15-25(31)24(30)16-22)39(37,38)23-8-6-5-7-9-23/h5-16,19,26H,4,17-18H2,1-3H3,(H,32,36)
InChIKeyBIJDKFOKPYIBJY-UHFFFAOYSA-N
MW594.54 g/mol
LogP5.66
Rot. Bonds11

About 2-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-propan-2-ylbutanamide

2-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-propan-2-ylbutanamide (PubChem CID 132694705) has the molecular formula C28H30Cl2FN3O4S and a molecular weight of 594.54 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-propan-2-ylbutanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-propan-2-ylbutanamide
PubChem CID132694705
Molecular FormulaC28H30Cl2FN3O4S
Molecular Weight594.54 g/mol
Exact Mass593.13
IUPAC Name2-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-propan-2-ylbutanamide
SMILESCCC(C(=O)NC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C28H30Cl2FN3O4S/c1-4-26(28(36)32-19(2)3)33(17-20-10-12-21(29)13-11-20)27(35)18-34(22-14-15-25(31)24(30)16-22)39(37,38)23-8-6-5-7-9-23/h5-16,19,26H,4,17-18H2,1-3H3,(H,32,36)
InChIKeyBIJDKFOKPYIBJY-UHFFFAOYSA-N
XLogP5.66
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.54
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-propan-2-ylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-methylbutanamide
CID 132690671
2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132698111
2-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132690327
(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]-benzylamino]-N-propylbutanamide
CID 100540693
(2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]-benzylamino]-N-propylbutanamide
CID 100540703
(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125064397
2-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-methylbutanamide
CID 132687899
2-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-butan-2-ylbutanamide
CID 132750960
2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132694701
2-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-methylpropanamide
CID 132688344
(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100702322
2-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132696610

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-propan-2-ylbutanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-propan-2-ylbutanamide (CID 132694705) is 2-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-propan-2-ylbutanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-propan-2-ylbutanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-propan-2-ylbutanamide is CCC(C(=O)NC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-propan-2-ylbutanamide?
The InChIKey is BIJDKFOKPYIBJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30Cl2FN3O4S/c1-4-26(28(36)32-19(2)3)33(17-20-10-12-21(29)13-11-20)27(35)18-34(22-14-15-25(31)24(30)16-22)39(37,38)23-8-6-5-7-9-23/h5-16,19,26H,4,17-18H2,1-3H3,(H,32,36).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-propan-2-ylbutanamide?
2-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-propan-2-ylbutanamide has a molecular weight of 594.54 g/mol, XLogP of 5.66, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-propan-2-ylbutanamide is sourced from PubChem (CID 132694705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).