(2R)-2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-tert-butylbutanamide

C31H37Cl2N3O5S — CID 125055815

IUPAC(2R)-2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-tert-butylbutanamide
SMILESCCOc1ccc(N(CC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](CC)C(=O)NC(C)(C)C)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C31H37Cl2N3O5S/c1-6-28(30(38)34-31(3,4)5)35(20-22-13-14-23(32)19-27(22)33)29(37)21-36(24-15-17-25(18-16-24)41-7-2)42(39,40)26-11-9-8-10-12-26/h8-19,28H,6-7,20-21H2,1-5H3,(H,34,38)/t28-/m1/s1
InChIKeyKBQBDGQTRNTKJQ-MUUNZHRXSA-N
MW634.63 g/mol
LogP6.31
Rot. Bonds12

About (2R)-2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-tert-butylbutanamide

(2R)-2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-tert-butylbutanamide (PubChem CID 125055815) has the molecular formula C31H37Cl2N3O5S and a molecular weight of 634.63 g/mol. Its IUPAC name is (2R)-2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-tert-butylbutanamide.

Molecular Properties

Compound Name(2R)-2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-tert-butylbutanamide
PubChem CID125055815
Molecular FormulaC31H37Cl2N3O5S
Molecular Weight634.63 g/mol
Exact Mass633.18
IUPAC Name(2R)-2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-tert-butylbutanamide
SMILESCCOc1ccc(N(CC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](CC)C(=O)NC(C)(C)C)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C31H37Cl2N3O5S/c1-6-28(30(38)34-31(3,4)5)35(20-22-13-14-23(32)19-27(22)33)29(37)21-36(24-15-17-25(18-16-24)41-7-2)42(39,40)26-11-9-8-10-12-26/h8-19,28H,6-7,20-21H2,1-5H3,(H,34,38)/t28-/m1/s1
InChIKeyKBQBDGQTRNTKJQ-MUUNZHRXSA-N
XLogP6.31
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.63
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-tert-butylbutanamide
CID 125057391
N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]butanamide
CID 132750435
2-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-tert-butylbutanamide
CID 132756823
N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]butanamide
CID 132759327
(2R)-2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 100586725
(2R)-N-tert-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]propanamide
CID 125057759
2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-tert-butylbutanamide
CID 132745674
N-butan-2-yl-2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]butanamide
CID 132755828
N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]butanamide
CID 132757183
2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132646205
2-[[2-[N-(benzenesulfonyl)-3-chloroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-tert-butylbutanamide
CID 132748460
2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-tert-butylbutanamide
CID 132754823

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-tert-butylbutanamide?
The IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-tert-butylbutanamide (CID 125055815) is (2R)-2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-tert-butylbutanamide.
What is the SMILES notation for (2R)-2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-tert-butylbutanamide?
The canonical SMILES for (2R)-2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-tert-butylbutanamide is CCOc1ccc(N(CC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](CC)C(=O)NC(C)(C)C)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of (2R)-2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-tert-butylbutanamide?
The InChIKey is KBQBDGQTRNTKJQ-MUUNZHRXSA-N. The full InChI is InChI=1S/C31H37Cl2N3O5S/c1-6-28(30(38)34-31(3,4)5)35(20-22-13-14-23(32)19-27(22)33)29(37)21-36(24-15-17-25(18-16-24)41-7-2)42(39,40)26-11-9-8-10-12-26/h8-19,28H,6-7,20-21H2,1-5H3,(H,34,38)/t28-/m1/s1.
What are the key properties of (2R)-2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-tert-butylbutanamide?
(2R)-2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-tert-butylbutanamide has a molecular weight of 634.63 g/mol, XLogP of 6.31, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-tert-butylbutanamide is sourced from PubChem (CID 125055815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).