(2S)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide

C28H35Cl2N3O6S — CID 100580206

IUPAC(2S)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
SMILESCC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC
InChIInChI=1S/C28H35Cl2N3O6S/c1-3-24(28(35)31-20-8-6-5-7-9-20)32(16-19-10-12-22(29)23(30)14-19)27(34)17-33(40(36,37)4-2)21-11-13-25-26(15-21)39-18-38-25/h10-15,20,24H,3-9,16-18H2,1-2H3,(H,31,35)/t24-/m0/s1
InChIKeyXFJGYFFBLXIPOX-DEOSSOPVSA-N
MW612.58 g/mol
LogP5.13
Rot. Bonds11

About (2S)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide

(2S)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide (PubChem CID 100580206) has the molecular formula C28H35Cl2N3O6S and a molecular weight of 612.58 g/mol. Its IUPAC name is (2S)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide.

Molecular Properties

Compound Name(2S)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
PubChem CID100580206
Molecular FormulaC28H35Cl2N3O6S
Molecular Weight612.58 g/mol
Exact Mass611.16
IUPAC Name(2S)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
SMILESCC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC
InChIInChI=1S/C28H35Cl2N3O6S/c1-3-24(28(35)31-20-8-6-5-7-9-20)32(16-19-10-12-22(29)23(30)14-19)27(34)17-33(40(36,37)4-2)21-11-13-25-26(15-21)39-18-38-25/h10-15,20,24H,3-9,16-18H2,1-2H3,(H,31,35)/t24-/m0/s1
InChIKeyXFJGYFFBLXIPOX-DEOSSOPVSA-N
XLogP5.13
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.58
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132635344
N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]butanamide
CID 132637857
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-fluorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132628718
2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-tert-butylbutanamide
CID 132747543
(2S)-N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide
CID 100536606
2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132625806
N-cyclohexyl-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 132630507
2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132640189
2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132637842
(2R)-N-cyclohexyl-2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]butanamide
CID 100578666
(2S)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100604149

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide?
The IUPAC name of (2S)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide (CID 100580206) is (2S)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide.
What is the SMILES notation for (2S)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide?
The canonical SMILES for (2S)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide is CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC.
What is the InChIKey of (2S)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide?
The InChIKey is XFJGYFFBLXIPOX-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H35Cl2N3O6S/c1-3-24(28(35)31-20-8-6-5-7-9-20)32(16-19-10-12-22(29)23(30)14-19)27(34)17-33(40(36,37)4-2)21-11-13-25-26(15-21)39-18-38-25/h10-15,20,24H,3-9,16-18H2,1-2H3,(H,31,35)/t24-/m0/s1.
What are the key properties of (2S)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide?
(2S)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide has a molecular weight of 612.58 g/mol, XLogP of 5.13, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide is sourced from PubChem (CID 100580206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).