(2R)-2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide

C30H35Cl2N3O4S — CID 125069384

IUPAC(2R)-2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
SMILESCc1cc(C)cc(N(CC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](C)C(=O)NCC(C)C)S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C30H35Cl2N3O4S/c1-20(2)17-33-30(37)23(5)34(18-26-27(31)12-9-13-28(26)32)29(36)19-35(24-15-21(3)14-22(4)16-24)40(38,39)25-10-7-6-8-11-25/h6-16,20,23H,17-19H2,1-5H3,(H,33,37)/t23-/m1/s1
InChIKeyHKBAZZXUGSYODU-HSZRJFAPSA-N
MW604.60 g/mol
LogP6.00
Rot. Bonds11

About (2R)-2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide

(2R)-2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide (PubChem CID 125069384) has the molecular formula C30H35Cl2N3O4S and a molecular weight of 604.60 g/mol. Its IUPAC name is (2R)-2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
PubChem CID125069384
Molecular FormulaC30H35Cl2N3O4S
Molecular Weight604.60 g/mol
Exact Mass603.17
IUPAC Name(2R)-2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
SMILESCc1cc(C)cc(N(CC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](C)C(=O)NCC(C)C)S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C30H35Cl2N3O4S/c1-20(2)17-33-30(37)23(5)34(18-26-27(31)12-9-13-28(26)32)29(36)19-35(24-15-21(3)14-22(4)16-24)40(38,39)25-10-7-6-8-11-25/h6-16,20,23H,17-19H2,1-5H3,(H,33,37)/t23-/m1/s1
InChIKeyHKBAZZXUGSYODU-HSZRJFAPSA-N
XLogP6.00
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.60
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100705857
2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132751102
2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132749033
2-[(2,6-dichlorophenyl)methyl-[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)butanamide
CID 132755550
2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132751117
(2R)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 125071133
(2R)-2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 125089710
2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-ethylpropanamide
CID 132687546
2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 132692434
2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132757046
(2R)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 125084527
2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 132753913

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide?
The IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide (CID 125069384) is (2R)-2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide.
What is the SMILES notation for (2R)-2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide?
The canonical SMILES for (2R)-2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide is Cc1cc(C)cc(N(CC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](C)C(=O)NCC(C)C)S(=O)(=O)c2ccccc2)c1.
What is the InChIKey of (2R)-2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide?
The InChIKey is HKBAZZXUGSYODU-HSZRJFAPSA-N. The full InChI is InChI=1S/C30H35Cl2N3O4S/c1-20(2)17-33-30(37)23(5)34(18-26-27(31)12-9-13-28(26)32)29(36)19-35(24-15-21(3)14-22(4)16-24)40(38,39)25-10-7-6-8-11-25/h6-16,20,23H,17-19H2,1-5H3,(H,33,37)/t23-/m1/s1.
What are the key properties of (2R)-2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide?
(2R)-2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide has a molecular weight of 604.60 g/mol, XLogP of 6.00, 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)-3,5-dimethylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 125069384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).