2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentylbutanamide

C28H37N3O6S — CID 132625806

IUPAC2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentylbutanamide
SMILESCCC(C(=O)NC1CCCC1)N(Cc1cccc(C)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC
InChIInChI=1S/C28H37N3O6S/c1-4-24(28(33)29-22-11-6-7-12-22)30(17-21-10-8-9-20(3)15-21)27(32)18-31(38(34,35)5-2)23-13-14-25-26(16-23)37-19-36-25/h8-10,13-16,22,24H,4-7,11-12,17-19H2,1-3H3,(H,29,33)
InChIKeyIANLKGNYKCIINW-UHFFFAOYSA-N
MW543.69 g/mol
LogP3.75
Rot. Bonds11

About 2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentylbutanamide

2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentylbutanamide (PubChem CID 132625806) has the molecular formula C28H37N3O6S and a molecular weight of 543.69 g/mol. Its IUPAC name is 2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentylbutanamide.

Molecular Properties

Compound Name2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentylbutanamide
PubChem CID132625806
Molecular FormulaC28H37N3O6S
Molecular Weight543.69 g/mol
Exact Mass543.24
IUPAC Name2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentylbutanamide
SMILESCCC(C(=O)NC1CCCC1)N(Cc1cccc(C)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC
InChIInChI=1S/C28H37N3O6S/c1-4-24(28(33)29-22-11-6-7-12-22)30(17-21-10-8-9-20(3)15-21)27(32)18-31(38(34,35)5-2)23-13-14-25-26(16-23)37-19-36-25/h8-10,13-16,22,24H,4-7,11-12,17-19H2,1-3H3,(H,29,33)
InChIKeyIANLKGNYKCIINW-UHFFFAOYSA-N
XLogP3.75
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.69
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(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]-[(3-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100554779
(2R)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100673024
2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132635344
(2S)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100580206
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]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132631661
(2S)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-benzylamino]-N-cyclohexyl-3-phenylpropanamide
CID 100574480
N-cyclohexyl-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 132630507
(2S)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide
CID 100606534
(2R)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125104297
2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132680371

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentylbutanamide?
The IUPAC name of 2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentylbutanamide (CID 132625806) is 2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentylbutanamide.
What is the SMILES notation for 2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentylbutanamide?
The canonical SMILES for 2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentylbutanamide is CCC(C(=O)NC1CCCC1)N(Cc1cccc(C)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC.
What is the InChIKey of 2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentylbutanamide?
The InChIKey is IANLKGNYKCIINW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O6S/c1-4-24(28(33)29-22-11-6-7-12-22)30(17-21-10-8-9-20(3)15-21)27(32)18-31(38(34,35)5-2)23-13-14-25-26(16-23)37-19-36-25/h8-10,13-16,22,24H,4-7,11-12,17-19H2,1-3H3,(H,29,33).
What are the key properties of 2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentylbutanamide?
2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentylbutanamide has a molecular weight of 543.69 g/mol, XLogP of 3.75, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentylbutanamide is sourced from PubChem (CID 132625806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).