(2R)-2-[(3-chlorophenyl)methyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide

C27H36ClN3O6S — CID 125099026

IUPAC(2R)-2-[(3-chlorophenyl)methyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
SMILESCOc1ccc(N(CC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1OC
InChIInChI=1S/C27H36ClN3O6S/c1-19(27(33)29-22-11-6-5-7-12-22)30(17-20-9-8-10-21(28)15-20)26(32)18-31(38(4,34)35)23-13-14-24(36-2)25(16-23)37-3/h8-10,13-16,19,22H,5-7,11-12,17-18H2,1-4H3,(H,29,33)/t19-/m1/s1
InChIKeyRIPIPVPOGNRFGM-LJQANCHMSA-N
MW566.12 g/mol
LogP3.99
Rot. Bonds11

About (2R)-2-[(3-chlorophenyl)methyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide

(2R)-2-[(3-chlorophenyl)methyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide (PubChem CID 125099026) has the molecular formula C27H36ClN3O6S and a molecular weight of 566.12 g/mol. Its IUPAC name is (2R)-2-[(3-chlorophenyl)methyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide.

Molecular Properties

Compound Name(2R)-2-[(3-chlorophenyl)methyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
PubChem CID125099026
Molecular FormulaC27H36ClN3O6S
Molecular Weight566.12 g/mol
Exact Mass565.20
IUPAC Name(2R)-2-[(3-chlorophenyl)methyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
SMILESCOc1ccc(N(CC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1OC
InChIInChI=1S/C27H36ClN3O6S/c1-19(27(33)29-22-11-6-5-7-12-22)30(17-20-9-8-10-21(28)15-20)26(32)18-31(38(4,34)35)23-13-14-24(36-2)25(16-23)37-3/h8-10,13-16,19,22H,5-7,11-12,17-18H2,1-4H3,(H,29,33)/t19-/m1/s1
InChIKeyRIPIPVPOGNRFGM-LJQANCHMSA-N
XLogP3.99
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.12
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(3-chlorophenyl)methyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 133198331
(2R)-2-[(4-chlorophenyl)methyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 125058506
(2R)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 125062774
2-[(3-chlorophenyl)methyl-[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 133261689
(2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 125052356
2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132624637
(2S)-2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100513470
2-[(3-bromophenyl)methyl-[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 133175070
2-[(3-chlorophenyl)methyl-[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 133198351
2-[(3-chlorophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 133261710
2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132624631
N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 132633095

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3-chlorophenyl)methyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide?
The IUPAC name of (2R)-2-[(3-chlorophenyl)methyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide (CID 125099026) is (2R)-2-[(3-chlorophenyl)methyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide.
What is the SMILES notation for (2R)-2-[(3-chlorophenyl)methyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide?
The canonical SMILES for (2R)-2-[(3-chlorophenyl)methyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide is COc1ccc(N(CC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1OC.
What is the InChIKey of (2R)-2-[(3-chlorophenyl)methyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide?
The InChIKey is RIPIPVPOGNRFGM-LJQANCHMSA-N. The full InChI is InChI=1S/C27H36ClN3O6S/c1-19(27(33)29-22-11-6-5-7-12-22)30(17-20-9-8-10-21(28)15-20)26(32)18-31(38(4,34)35)23-13-14-24(36-2)25(16-23)37-3/h8-10,13-16,19,22H,5-7,11-12,17-18H2,1-4H3,(H,29,33)/t19-/m1/s1.
What are the key properties of (2R)-2-[(3-chlorophenyl)methyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide?
(2R)-2-[(3-chlorophenyl)methyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide has a molecular weight of 566.12 g/mol, XLogP of 3.99, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3-chlorophenyl)methyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide is sourced from PubChem (CID 125099026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).