N-(2-tert-butylsulfanylethyl)-1-cyclohexylsulfonylcyclobutane-1-carboxamide

C17H31NO3S2 — CID 53328760

IUPACN-(2-tert-butylsulfanylethyl)-1-cyclohexylsulfonylcyclobutane-1-carboxamide
SMILESCC(C)(C)SCCNC(=O)C1(S(=O)(=O)C2CCCCC2)CCC1
InChIInChI=1S/C17H31NO3S2/c1-16(2,3)22-13-12-18-15(19)17(10-7-11-17)23(20,21)14-8-5-4-6-9-14/h14H,4-13H2,1-3H3,(H,18,19)
InChIKeySMFSEPBRWLWADH-UHFFFAOYSA-N
MW361.57 g/mol
LogP3.30
Rot. Bonds6

About N-(2-tert-butylsulfanylethyl)-1-cyclohexylsulfonylcyclobutane-1-carboxamide

N-(2-tert-butylsulfanylethyl)-1-cyclohexylsulfonylcyclobutane-1-carboxamide (PubChem CID 53328760) has the molecular formula C17H31NO3S2 and a molecular weight of 361.57 g/mol. Its IUPAC name is N-(2-tert-butylsulfanylethyl)-1-cyclohexylsulfonylcyclobutane-1-carboxamide.

Molecular Properties

Compound NameN-(2-tert-butylsulfanylethyl)-1-cyclohexylsulfonylcyclobutane-1-carboxamide
PubChem CID53328760
Molecular FormulaC17H31NO3S2
Molecular Weight361.57 g/mol
Exact Mass361.17
IUPAC NameN-(2-tert-butylsulfanylethyl)-1-cyclohexylsulfonylcyclobutane-1-carboxamide
SMILESCC(C)(C)SCCNC(=O)C1(S(=O)(=O)C2CCCCC2)CCC1
InChIInChI=1S/C17H31NO3S2/c1-16(2,3)22-13-12-18-15(19)17(10-7-11-17)23(20,21)14-8-5-4-6-9-14/h14H,4-13H2,1-3H3,(H,18,19)
InChIKeySMFSEPBRWLWADH-UHFFFAOYSA-N
XLogP3.30
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.57
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-cyclohexylsulfonyl-N-[3-(dimethylamino)propyl]-3-methylbutanamide
CID 96549331
N-Cyclohexyl-2-ethyl-2-(ethylsulfonyl)butyramide
CID 3027789
1,1,4,4-tetraoxo-N-pentyl-3-propyl-1,4-dithiane-2-carboxamide
CID 20313063
2-cyclohexylsulfonyl-N-(2-ethylsulfanylethyl)-2-methylpropanamide
CID 53328388
N-(2-tert-butylsulfanylethyl)-2-cyclohexylsulfonyl-2-methylpropanamide
CID 53328570
1-cyclohexylsulfonyl-N-(2-prop-1-en-2-ylsulfanylethyl)cyclobutane-1-carboxamide
CID 89286143
5,5-Dioxo-5lambda6-thia-8-azaspiro[3.5]nonan-9-one
CID 90016475
5-ethylsulfonyl-N-propylpentanamide
CID 90392095
N-[(1,1-dioxothian-4-yl)methyl]pentanamide
CID 130272188
7-Methyl-5,5-dioxo-5lambda6-thia-8-azaspiro[3.5]nonan-9-one
CID 138718195
2,2-Dimethyl-1,1-dioxo-1lambda6-thia-5-azacyclohexadecan-4-one
CID 141118188
N-(2-tert-butylsulfanylethyl)-1-cyclohexylsulfinylcyclobutane-1-carboxamide
CID 144222699

Frequently Asked Questions

What is the IUPAC name of N-(2-tert-butylsulfanylethyl)-1-cyclohexylsulfonylcyclobutane-1-carboxamide?
The IUPAC name of N-(2-tert-butylsulfanylethyl)-1-cyclohexylsulfonylcyclobutane-1-carboxamide (CID 53328760) is N-(2-tert-butylsulfanylethyl)-1-cyclohexylsulfonylcyclobutane-1-carboxamide.
What is the SMILES notation for N-(2-tert-butylsulfanylethyl)-1-cyclohexylsulfonylcyclobutane-1-carboxamide?
The canonical SMILES for N-(2-tert-butylsulfanylethyl)-1-cyclohexylsulfonylcyclobutane-1-carboxamide is CC(C)(C)SCCNC(=O)C1(S(=O)(=O)C2CCCCC2)CCC1.
What is the InChIKey of N-(2-tert-butylsulfanylethyl)-1-cyclohexylsulfonylcyclobutane-1-carboxamide?
The InChIKey is SMFSEPBRWLWADH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO3S2/c1-16(2,3)22-13-12-18-15(19)17(10-7-11-17)23(20,21)14-8-5-4-6-9-14/h14H,4-13H2,1-3H3,(H,18,19).
What are the key properties of N-(2-tert-butylsulfanylethyl)-1-cyclohexylsulfonylcyclobutane-1-carboxamide?
N-(2-tert-butylsulfanylethyl)-1-cyclohexylsulfonylcyclobutane-1-carboxamide has a molecular weight of 361.57 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-tert-butylsulfanylethyl)-1-cyclohexylsulfonylcyclobutane-1-carboxamide is sourced from PubChem (CID 53328760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).