(2R)-2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylpropanamide

C27H35N3O6S — CID 125059868

IUPAC(2R)-2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylpropanamide
SMILESCc1ccc(CN(C(=O)CN(c2ccc3c(c2)OCO3)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C27H35N3O6S/c1-19-9-11-21(12-10-19)16-29(20(2)27(32)28-22-7-5-4-6-8-22)26(31)17-30(37(3,33)34)23-13-14-24-25(15-23)36-18-35-24/h9-15,20,22H,4-8,16-18H2,1-3H3,(H,28,32)/t20-/m1/s1
InChIKeyRLUJZTCQIXVYNY-HXUWFJFHSA-N
MW529.66 g/mol
LogP3.36
Rot. Bonds9

About (2R)-2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylpropanamide

(2R)-2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylpropanamide (PubChem CID 125059868) has the molecular formula C27H35N3O6S and a molecular weight of 529.66 g/mol. Its IUPAC name is (2R)-2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylpropanamide
PubChem CID125059868
Molecular FormulaC27H35N3O6S
Molecular Weight529.66 g/mol
Exact Mass529.22
IUPAC Name(2R)-2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylpropanamide
SMILESCc1ccc(CN(C(=O)CN(c2ccc3c(c2)OCO3)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C27H35N3O6S/c1-19-9-11-21(12-10-19)16-29(20(2)27(32)28-22-7-5-4-6-8-22)26(31)17-30(37(3,33)34)23-13-14-24-25(15-23)36-18-35-24/h9-15,20,22H,4-8,16-18H2,1-3H3,(H,28,32)/t20-/m1/s1
InChIKeyRLUJZTCQIXVYNY-HXUWFJFHSA-N
XLogP3.36
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.66
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132623555
2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133176770
2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(4-methylphenyl)methyl]amino]-N-methylpropanamide
CID 132676147
(2R)-2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125046084
2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 133264977
2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132621479
(2R)-N-cyclohexyl-2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 125057892
(2R)-N-cyclohexyl-2-[[2-(4-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 125059057
(2R)-2-[(4-bromophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 125074381
(2R)-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125062548
(2R)-N-cyclohexyl-2-[(4-methylphenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]propanamide
CID 125058993
2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132629385

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylpropanamide?
The IUPAC name of (2R)-2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylpropanamide (CID 125059868) is (2R)-2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylpropanamide.
What is the SMILES notation for (2R)-2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylpropanamide?
The canonical SMILES for (2R)-2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylpropanamide is Cc1ccc(CN(C(=O)CN(c2ccc3c(c2)OCO3)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCCC2)cc1.
What is the InChIKey of (2R)-2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylpropanamide?
The InChIKey is RLUJZTCQIXVYNY-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H35N3O6S/c1-19-9-11-21(12-10-19)16-29(20(2)27(32)28-22-7-5-4-6-8-22)26(31)17-30(37(3,33)34)23-13-14-24-25(15-23)36-18-35-24/h9-15,20,22H,4-8,16-18H2,1-3H3,(H,28,32)/t20-/m1/s1.
What are the key properties of (2R)-2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylpropanamide?
(2R)-2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylpropanamide has a molecular weight of 529.66 g/mol, XLogP of 3.36, 9 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(methylsulfonyl)amino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylpropanamide is sourced from PubChem (CID 125059868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).