(2R)-2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide

C29H33Cl2N3O5S — CID 100586502

IUPAC(2R)-2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C29H33Cl2N3O5S/c1-4-17-32-29(36)27(5-2)33(19-21-11-12-22(30)18-26(21)31)28(35)20-34(23-9-7-6-8-10-23)40(37,38)25-15-13-24(39-3)14-16-25/h6-16,18,27H,4-5,17,19-20H2,1-3H3,(H,32,36)/t27-/m1/s1
InChIKeyZTVKNNYTOCOOQC-HHHXNRCGSA-N
MW606.57 g/mol
LogP5.53
Rot. Bonds13

About (2R)-2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide

(2R)-2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide (PubChem CID 100586502) has the molecular formula C29H33Cl2N3O5S and a molecular weight of 606.57 g/mol. Its IUPAC name is (2R)-2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide.

Molecular Properties

Compound Name(2R)-2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide
PubChem CID100586502
Molecular FormulaC29H33Cl2N3O5S
Molecular Weight606.57 g/mol
Exact Mass605.15
IUPAC Name(2R)-2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C29H33Cl2N3O5S/c1-4-17-32-29(36)27(5-2)33(19-21-11-12-22(30)18-26(21)31)28(35)20-34(23-9-7-6-8-10-23)40(37,38)25-15-13-24(39-3)14-16-25/h6-16,18,27H,4-5,17,19-20H2,1-3H3,(H,32,36)/t27-/m1/s1
InChIKeyZTVKNNYTOCOOQC-HHHXNRCGSA-N
XLogP5.53
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.57
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 100586725
2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 132694489
2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)butanamide
CID 132753901
(2R)-2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-propylbutanamide
CID 100586692
(2S)-2-[(2-chlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 100566868
2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide
CID 132695892
(2R)-2-[(2,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 100587116
2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 132694710
(2S)-2-[(2,4-dichlorophenyl)methyl-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 100585998
2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-methylbutanamide
CID 132696497
(2R)-2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 100584550
(2R)-2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100717838

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide?
The IUPAC name of (2R)-2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide (CID 100586502) is (2R)-2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide.
What is the SMILES notation for (2R)-2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide?
The canonical SMILES for (2R)-2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide is CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)cc1.
What is the InChIKey of (2R)-2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide?
The InChIKey is ZTVKNNYTOCOOQC-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H33Cl2N3O5S/c1-4-17-32-29(36)27(5-2)33(19-21-11-12-22(30)18-26(21)31)28(35)20-34(23-9-7-6-8-10-23)40(37,38)25-15-13-24(39-3)14-16-25/h6-16,18,27H,4-5,17,19-20H2,1-3H3,(H,32,36)/t27-/m1/s1.
What are the key properties of (2R)-2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide?
(2R)-2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide has a molecular weight of 606.57 g/mol, XLogP of 5.53, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide is sourced from PubChem (CID 100586502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).