N-[2-(cyclopentylamino)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-methylphenyl)sulfonylamino]acetamide

C24H29N3O6S — CID 656130

IUPACN-[2-(cyclopentylamino)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-methylphenyl)sulfonylamino]acetamide
SMILESCc1ccc(S(=O)(=O)NCC(=O)N(CC(=O)NC2CCCC2)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C24H29N3O6S/c1-17-6-9-20(10-7-17)34(30,31)25-15-24(29)27(16-23(28)26-18-4-2-3-5-18)19-8-11-21-22(14-19)33-13-12-32-21/h6-11,14,18,25H,2-5,12-13,15-16H2,1H3,(H,26,28)
InChIKeyFBDIVSDVDIEOKK-UHFFFAOYSA-N
MW487.58 g/mol
LogP2.14
Rot. Bonds8

About N-[2-(cyclopentylamino)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-methylphenyl)sulfonylamino]acetamide

N-[2-(cyclopentylamino)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-methylphenyl)sulfonylamino]acetamide (PubChem CID 656130) has the molecular formula C24H29N3O6S and a molecular weight of 487.58 g/mol. Its IUPAC name is N-[2-(cyclopentylamino)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-methylphenyl)sulfonylamino]acetamide.

Molecular Properties

Compound NameN-[2-(cyclopentylamino)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-methylphenyl)sulfonylamino]acetamide
PubChem CID656130
Molecular FormulaC24H29N3O6S
Molecular Weight487.58 g/mol
Exact Mass487.18
IUPAC NameN-[2-(cyclopentylamino)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-methylphenyl)sulfonylamino]acetamide
SMILESCc1ccc(S(=O)(=O)NCC(=O)N(CC(=O)NC2CCCC2)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C24H29N3O6S/c1-17-6-9-20(10-7-17)34(30,31)25-15-24(29)27(16-23(28)26-18-4-2-3-5-18)19-8-11-21-22(14-19)33-13-12-32-21/h6-11,14,18,25H,2-5,12-13,15-16H2,1H3,(H,26,28)
InChIKeyFBDIVSDVDIEOKK-UHFFFAOYSA-N
XLogP2.14
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.58
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclopentylamino)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-methylphenyl)sulfonylamino]acetamide?
The IUPAC name of N-[2-(cyclopentylamino)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-methylphenyl)sulfonylamino]acetamide (CID 656130) is N-[2-(cyclopentylamino)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-methylphenyl)sulfonylamino]acetamide.
What is the SMILES notation for N-[2-(cyclopentylamino)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-methylphenyl)sulfonylamino]acetamide?
The canonical SMILES for N-[2-(cyclopentylamino)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-methylphenyl)sulfonylamino]acetamide is Cc1ccc(S(=O)(=O)NCC(=O)N(CC(=O)NC2CCCC2)c2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of N-[2-(cyclopentylamino)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-methylphenyl)sulfonylamino]acetamide?
The InChIKey is FBDIVSDVDIEOKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O6S/c1-17-6-9-20(10-7-17)34(30,31)25-15-24(29)27(16-23(28)26-18-4-2-3-5-18)19-8-11-21-22(14-19)33-13-12-32-21/h6-11,14,18,25H,2-5,12-13,15-16H2,1H3,(H,26,28).
What are the key properties of N-[2-(cyclopentylamino)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-methylphenyl)sulfonylamino]acetamide?
N-[2-(cyclopentylamino)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-methylphenyl)sulfonylamino]acetamide has a molecular weight of 487.58 g/mol, XLogP of 2.14, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclopentylamino)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-methylphenyl)sulfonylamino]acetamide is sourced from PubChem (CID 656130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).