(2R)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide

C27H34ClN3O6S — CID 125104297

IUPAC(2R)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
SMILESCCS(=O)(=O)N(CC(=O)N(Cc1cccc(Cl)c1)[C@H](C)C(=O)NC1CCCCC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C27H34ClN3O6S/c1-3-38(34,35)31(23-12-13-24-25(15-23)37-18-36-24)17-26(32)30(16-20-8-7-9-21(28)14-20)19(2)27(33)29-22-10-5-4-6-11-22/h7-9,12-15,19,22H,3-6,10-11,16-18H2,1-2H3,(H,29,33)/t19-/m1/s1
InChIKeyXXGGSGYKOMZUNS-LJQANCHMSA-N
MW564.10 g/mol
LogP4.09
Rot. Bonds10

About (2R)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide

(2R)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide (PubChem CID 125104297) has the molecular formula C27H34ClN3O6S and a molecular weight of 564.10 g/mol. Its IUPAC name is (2R)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
PubChem CID125104297
Molecular FormulaC27H34ClN3O6S
Molecular Weight564.10 g/mol
Exact Mass563.19
IUPAC Name(2R)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
SMILESCCS(=O)(=O)N(CC(=O)N(Cc1cccc(Cl)c1)[C@H](C)C(=O)NC1CCCCC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C27H34ClN3O6S/c1-3-38(34,35)31(23-12-13-24-25(15-23)37-18-36-24)17-26(32)30(16-20-8-7-9-21(28)14-20)19(2)27(33)29-22-10-5-4-6-11-22/h7-9,12-15,19,22H,3-6,10-11,16-18H2,1-2H3,(H,29,33)/t19-/m1/s1
InChIKeyXXGGSGYKOMZUNS-LJQANCHMSA-N
XLogP4.09
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.10
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 133264977
(2R)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125060259
(2S)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100505066
2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132625803
(2S)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide
CID 100520176
(2S)-2-[(3-chlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-N-methylpropanamide
CID 100616829
N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]propanamide
CID 132637851
2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132631661
2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132626143
(2S)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100604149
(2R)-N-cyclopentyl-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 125059013
2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132625806

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide?
The IUPAC name of (2R)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide (CID 125104297) is (2R)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide.
What is the SMILES notation for (2R)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide?
The canonical SMILES for (2R)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide is CCS(=O)(=O)N(CC(=O)N(Cc1cccc(Cl)c1)[C@H](C)C(=O)NC1CCCCC1)c1ccc2c(c1)OCO2.
What is the InChIKey of (2R)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide?
The InChIKey is XXGGSGYKOMZUNS-LJQANCHMSA-N. The full InChI is InChI=1S/C27H34ClN3O6S/c1-3-38(34,35)31(23-12-13-24-25(15-23)37-18-36-24)17-26(32)30(16-20-8-7-9-21(28)14-20)19(2)27(33)29-22-10-5-4-6-11-22/h7-9,12-15,19,22H,3-6,10-11,16-18H2,1-2H3,(H,29,33)/t19-/m1/s1.
What are the key properties of (2R)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide?
(2R)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide has a molecular weight of 564.10 g/mol, XLogP of 4.09, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide is sourced from PubChem (CID 125104297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).