2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylbutanamide

C29H33Cl2N3O5S — CID 132751657

IUPAC2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylbutanamide
SMILESCCC(C(=O)NC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H33Cl2N3O5S/c1-5-27(29(36)32-20(2)3)33(18-24-25(30)12-9-13-26(24)31)28(35)19-34(21-14-16-22(39-4)17-15-21)40(37,38)23-10-7-6-8-11-23/h6-17,20,27H,5,18-19H2,1-4H3,(H,32,36)
InChIKeySJVWDTDBBTXXPI-UHFFFAOYSA-N
MW606.57 g/mol
LogP5.53
Rot. Bonds12

About 2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylbutanamide

2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylbutanamide (PubChem CID 132751657) has the molecular formula C29H33Cl2N3O5S and a molecular weight of 606.57 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylbutanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylbutanamide
PubChem CID132751657
Molecular FormulaC29H33Cl2N3O5S
Molecular Weight606.57 g/mol
Exact Mass605.15
IUPAC Name2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylbutanamide
SMILESCCC(C(=O)NC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H33Cl2N3O5S/c1-5-27(29(36)32-20(2)3)33(18-24-25(30)12-9-13-26(24)31)28(35)19-34(21-14-16-22(39-4)17-15-21)40(37,38)23-10-7-6-8-11-23/h6-17,20,27H,5,18-19H2,1-4H3,(H,32,36)
InChIKeySJVWDTDBBTXXPI-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

(2S)-2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100540916
2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132756110
(2R)-2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide
CID 125045387
(2S)-2-[(2,6-dichlorophenyl)methyl-[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100541535
2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132735482
2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-propan-2-ylbutanamide
CID 132756287
(2R)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 125045396
(2R)-2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100736251
(2R)-2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100736517
(2R)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 125045378
(2R)-2-[(2,6-dichlorophenyl)methyl-[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 100598249
2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132747243

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylbutanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylbutanamide (CID 132751657) is 2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylbutanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylbutanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylbutanamide is CCC(C(=O)NC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylbutanamide?
The InChIKey is SJVWDTDBBTXXPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33Cl2N3O5S/c1-5-27(29(36)32-20(2)3)33(18-24-25(30)12-9-13-26(24)31)28(35)19-34(21-14-16-22(39-4)17-15-21)40(37,38)23-10-7-6-8-11-23/h6-17,20,27H,5,18-19H2,1-4H3,(H,32,36).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylbutanamide?
2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(2,6-dichlorophenyl)methyl]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-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylbutanamide is sourced from PubChem (CID 132751657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).