4-butyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(naphthalen-1-ylmethyl)cyclohexane-1-carboxamide

C26H35NO3S — CID 40851178

IUPAC4-butyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(naphthalen-1-ylmethyl)cyclohexane-1-carboxamide
SMILESCCCCC1CCC(C(=O)N(Cc2cccc3ccccc23)[C@H]2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C26H35NO3S/c1-2-3-7-20-12-14-22(15-13-20)26(28)27(24-16-17-31(29,30)19-24)18-23-10-6-9-21-8-4-5-11-25(21)23/h4-6,8-11,20,22,24H,2-3,7,12-19H2,1H3/t20?,22?,24-/m0/s1
InChIKeyWEIOYTUCELBDMY-JVPYDEADSA-N
MW441.64 g/mol
LogP5.35
Rot. Bonds7

About 4-butyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(naphthalen-1-ylmethyl)cyclohexane-1-carboxamide

4-butyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(naphthalen-1-ylmethyl)cyclohexane-1-carboxamide (PubChem CID 40851178) has the molecular formula C26H35NO3S and a molecular weight of 441.64 g/mol. Its IUPAC name is 4-butyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(naphthalen-1-ylmethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-butyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(naphthalen-1-ylmethyl)cyclohexane-1-carboxamide
PubChem CID40851178
Molecular FormulaC26H35NO3S
Molecular Weight441.64 g/mol
Exact Mass441.23
IUPAC Name4-butyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(naphthalen-1-ylmethyl)cyclohexane-1-carboxamide
SMILESCCCCC1CCC(C(=O)N(Cc2cccc3ccccc23)[C@H]2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C26H35NO3S/c1-2-3-7-20-12-14-22(15-13-20)26(28)27(24-16-17-31(29,30)19-24)18-23-10-6-9-21-8-4-5-11-25(21)23/h4-6,8-11,20,22,24H,2-3,7,12-19H2,1H3/t20?,22?,24-/m0/s1
InChIKeyWEIOYTUCELBDMY-JVPYDEADSA-N
XLogP5.35
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.64
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]cyclohexane-1-carboxamide
CID 40643648
N-[(3R)-1,1-dioxothiolan-3-yl]-N-(naphthalen-1-ylmethyl)benzamide
CID 40851276
(3S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(naphthalen-1-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 39835680
4-bromo-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(naphthalen-1-ylmethyl)benzamide
CID 40851191
N-[(3R)-1,1-dioxothiolan-3-yl]-2-fluoro-N-(naphthalen-1-ylmethyl)benzamide
CID 40851294
N-[(3R)-1,1-dioxothiolan-3-yl]-4-fluoro-N-(naphthalen-1-ylmethyl)benzamide
CID 40851165
N-[(3S)-1,1-dioxothiolan-3-yl]-N-(naphthalen-1-ylmethyl)-3-propoxybenzamide
CID 40851271
[2-[[(3S)-1,1-dioxothiolan-3-yl]-propylamino]-2-oxoethyl] 2-naphthalen-1-ylacetate
CID 7782875
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-ethoxyphenyl)methyl]-2-naphthalen-1-ylacetamide
CID 35525248
2-(4-chloro-3,5-dimethylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(naphthalen-1-ylmethyl)acetamide
CID 40851256
N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2,3-dihydro-1H-indene-2-carboxamide
CID 125138754
N-[(3R)-1,1-dioxothiolan-3-yl]-N-(naphthalen-1-ylmethyl)-3-nitrobenzamide
CID 40851257

Frequently Asked Questions

What is the IUPAC name of 4-butyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(naphthalen-1-ylmethyl)cyclohexane-1-carboxamide?
The IUPAC name of 4-butyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(naphthalen-1-ylmethyl)cyclohexane-1-carboxamide (CID 40851178) is 4-butyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(naphthalen-1-ylmethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for 4-butyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(naphthalen-1-ylmethyl)cyclohexane-1-carboxamide?
The canonical SMILES for 4-butyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(naphthalen-1-ylmethyl)cyclohexane-1-carboxamide is CCCCC1CCC(C(=O)N(Cc2cccc3ccccc23)[C@H]2CCS(=O)(=O)C2)CC1.
What is the InChIKey of 4-butyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(naphthalen-1-ylmethyl)cyclohexane-1-carboxamide?
The InChIKey is WEIOYTUCELBDMY-JVPYDEADSA-N. The full InChI is InChI=1S/C26H35NO3S/c1-2-3-7-20-12-14-22(15-13-20)26(28)27(24-16-17-31(29,30)19-24)18-23-10-6-9-21-8-4-5-11-25(21)23/h4-6,8-11,20,22,24H,2-3,7,12-19H2,1H3/t20?,22?,24-/m0/s1.
What are the key properties of 4-butyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(naphthalen-1-ylmethyl)cyclohexane-1-carboxamide?
4-butyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(naphthalen-1-ylmethyl)cyclohexane-1-carboxamide has a molecular weight of 441.64 g/mol, XLogP of 5.35, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(naphthalen-1-ylmethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 40851178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).