(2R)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide

C29H32Cl3N3O4S — CID 125071133

IUPAC(2R)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
SMILESCc1ccc(Cl)cc1N(CC(=O)N(Cc1c(Cl)cccc1Cl)[C@H](C)C(=O)NCC(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H32Cl3N3O4S/c1-19(2)16-33-29(37)21(4)34(17-24-25(31)11-8-12-26(24)32)28(36)18-35(27-15-22(30)14-13-20(27)3)40(38,39)23-9-6-5-7-10-23/h5-15,19,21H,16-18H2,1-4H3,(H,33,37)/t21-/m1/s1
InChIKeyKLGBWWWJIKWDOM-OAQYLSRUSA-N
MW625.02 g/mol
LogP6.34
Rot. Bonds11

About (2R)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide

(2R)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide (PubChem CID 125071133) has the molecular formula C29H32Cl3N3O4S and a molecular weight of 625.02 g/mol. Its IUPAC name is (2R)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
PubChem CID125071133
Molecular FormulaC29H32Cl3N3O4S
Molecular Weight625.02 g/mol
Exact Mass623.12
IUPAC Name(2R)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
SMILESCc1ccc(Cl)cc1N(CC(=O)N(Cc1c(Cl)cccc1Cl)[C@H](C)C(=O)NCC(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H32Cl3N3O4S/c1-19(2)16-33-29(37)21(4)34(17-24-25(31)11-8-12-26(24)32)28(36)18-35(27-15-22(30)14-13-20(27)3)40(38,39)23-9-6-5-7-10-23/h5-15,19,21H,16-18H2,1-4H3,(H,33,37)/t21-/m1/s1
InChIKeyKLGBWWWJIKWDOM-OAQYLSRUSA-N
XLogP6.34
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.02
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132754624
(2R)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 125070154
2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132751102
(2S)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 100713904
2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132752357
(2R)-2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 125069384
(2R)-2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 125070126
2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 133204877
(2R)-2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 125082216
(2S)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100699174
2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]-benzylamino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133211957
2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132757046

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide?
The IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide (CID 125071133) is (2R)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide.
What is the SMILES notation for (2R)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide?
The canonical SMILES for (2R)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide is Cc1ccc(Cl)cc1N(CC(=O)N(Cc1c(Cl)cccc1Cl)[C@H](C)C(=O)NCC(C)C)S(=O)(=O)c1ccccc1.
What is the InChIKey of (2R)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide?
The InChIKey is KLGBWWWJIKWDOM-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H32Cl3N3O4S/c1-19(2)16-33-29(37)21(4)34(17-24-25(31)11-8-12-26(24)32)28(36)18-35(27-15-22(30)14-13-20(27)3)40(38,39)23-9-6-5-7-10-23/h5-15,19,21H,16-18H2,1-4H3,(H,33,37)/t21-/m1/s1.
What are the key properties of (2R)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide?
(2R)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide has a molecular weight of 625.02 g/mol, XLogP of 6.34, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 125071133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).