(2R)-2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide

C30H32Cl2IN3O4S — CID 100504174

IUPAC(2R)-2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide
SMILESC[C@H](C(=O)NC1CCCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(I)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H32Cl2IN3O4S/c1-21(30(38)34-23-9-4-2-5-10-23)35(19-26-27(31)13-8-14-28(26)32)29(37)20-36(24-17-15-22(33)16-18-24)41(39,40)25-11-6-3-7-12-25/h3,6-8,11-18,21,23H,2,4-5,9-10,19-20H2,1H3,(H,34,38)/t21-/m1/s1
InChIKeyHZRHWCMONRSXFC-OAQYLSRUSA-N
MW728.48 g/mol
LogP6.66
Rot. Bonds10

About (2R)-2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide

(2R)-2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide (PubChem CID 100504174) has the molecular formula C30H32Cl2IN3O4S and a molecular weight of 728.48 g/mol. Its IUPAC name is (2R)-2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide
PubChem CID100504174
Molecular FormulaC30H32Cl2IN3O4S
Molecular Weight728.48 g/mol
Exact Mass727.05
IUPAC Name(2R)-2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide
SMILESC[C@H](C(=O)NC1CCCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(I)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H32Cl2IN3O4S/c1-21(30(38)34-23-9-4-2-5-10-23)35(19-26-27(31)13-8-14-28(26)32)29(37)20-36(24-17-15-22(33)16-18-24)41(39,40)25-11-6-3-7-12-25/h3,6-8,11-18,21,23H,2,4-5,9-10,19-20H2,1H3,(H,34,38)/t21-/m1/s1
InChIKeyHZRHWCMONRSXFC-OAQYLSRUSA-N
XLogP6.66
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.48
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132638559
(2R)-2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 125056951
2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132647559
(2R)-2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100504027
2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132639677
2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132647557
(2R)-2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100502516
(2R)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125061791
2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132641770
(2S)-2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100502829
2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132627528
N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]propanamide
CID 132625278

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide?
The IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide (CID 100504174) is (2R)-2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide.
What is the SMILES notation for (2R)-2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide?
The canonical SMILES for (2R)-2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide is C[C@H](C(=O)NC1CCCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(I)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of (2R)-2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide?
The InChIKey is HZRHWCMONRSXFC-OAQYLSRUSA-N. The full InChI is InChI=1S/C30H32Cl2IN3O4S/c1-21(30(38)34-23-9-4-2-5-10-23)35(19-26-27(31)13-8-14-28(26)32)29(37)20-36(24-17-15-22(33)16-18-24)41(39,40)25-11-6-3-7-12-25/h3,6-8,11-18,21,23H,2,4-5,9-10,19-20H2,1H3,(H,34,38)/t21-/m1/s1.
What are the key properties of (2R)-2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide?
(2R)-2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide has a molecular weight of 728.48 g/mol, XLogP of 6.66, 10 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)-4-iodoanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide is sourced from PubChem (CID 100504174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).