2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide

C29H33Cl2N3O5S — CID 132695892

IUPAC2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide
SMILESCCC(C(=O)NC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C29H33Cl2N3O5S/c1-5-27(29(36)32-20(2)3)33(18-21-11-12-22(30)17-26(21)31)28(35)19-34(23-9-7-6-8-10-23)40(37,38)25-15-13-24(39-4)14-16-25/h6-17,20,27H,5,18-19H2,1-4H3,(H,32,36)
InChIKeyHLVNOWBXOWNHKW-UHFFFAOYSA-N
MW606.57 g/mol
LogP5.53
Rot. Bonds12

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

2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide (PubChem CID 132695892) has the molecular formula C29H33Cl2N3O5S and a molecular weight of 606.57 g/mol. Its IUPAC name is 2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide.

Molecular Properties

Compound Name2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide
PubChem CID132695892
Molecular FormulaC29H33Cl2N3O5S
Molecular Weight606.57 g/mol
Exact Mass605.15
IUPAC Name2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide
SMILESCCC(C(=O)NC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C29H33Cl2N3O5S/c1-5-27(29(36)32-20(2)3)33(18-21-11-12-22(30)17-26(21)31)28(35)19-34(23-9-7-6-8-10-23)40(37,38)25-15-13-24(39-4)14-16-25/h6-17,20,27H,5,18-19H2,1-4H3,(H,32,36)
InChIKeyHLVNOWBXOWNHKW-UHFFFAOYSA-N
XLogP5.53
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
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

2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)butanamide
CID 132753901
(2R)-2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100717838
2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butan-2-ylbutanamide
CID 132754001
(2R)-2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 100586502
N-butan-2-yl-2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]butanamide
CID 132757779
2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133150571
N-butan-2-yl-2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133259439
N-butan-2-yl-2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]butanamide
CID 132755828
(2S)-2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100531301
2-[(2,4-dichlorophenyl)methyl-[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133150591
2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 132694489
(2R)-2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125055108

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide?
The IUPAC name of 2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide (CID 132695892) is 2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide.
What is the SMILES notation for 2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide?
The canonical SMILES for 2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide is CCC(C(=O)NC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)cc1.
What is the InChIKey of 2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide?
The InChIKey is HLVNOWBXOWNHKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33Cl2N3O5S/c1-5-27(29(36)32-20(2)3)33(18-21-11-12-22(30)17-26(21)31)28(35)19-34(23-9-7-6-8-10-23)40(37,38)25-15-13-24(39-4)14-16-25/h6-17,20,27H,5,18-19H2,1-4H3,(H,32,36).
What are the key properties of 2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide?
2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide has a molecular weight of 606.57 g/mol, XLogP of 5.53, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide is sourced from PubChem (CID 132695892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).