N-methylsulfonyl-1-[12-[1-(methylsulfonylcarbamoyl)cyclopropyl]dodecyl]cyclopropane-1-carboxamide

C22H40N2O6S2 — CID 74220560

IUPACN-methylsulfonyl-1-[12-[1-(methylsulfonylcarbamoyl)cyclopropyl]dodecyl]cyclopropane-1-carboxamide
SMILESCS(=O)(=O)NC(=O)C1(CCCCCCCCCCCCC2(C(=O)NS(C)(=O)=O)CC2)CC1
InChIInChI=1S/C22H40N2O6S2/c1-31(27,28)23-19(25)21(15-16-21)13-11-9-7-5-3-4-6-8-10-12-14-22(17-18-22)20(26)24-32(2,29)30/h3-18H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyIQYVBPTZGMYRBR-UHFFFAOYSA-N
MW492.70 g/mol
LogP3.38
Rot. Bonds17

About N-methylsulfonyl-1-[12-[1-(methylsulfonylcarbamoyl)cyclopropyl]dodecyl]cyclopropane-1-carboxamide

N-methylsulfonyl-1-[12-[1-(methylsulfonylcarbamoyl)cyclopropyl]dodecyl]cyclopropane-1-carboxamide (PubChem CID 74220560) has the molecular formula C22H40N2O6S2 and a molecular weight of 492.70 g/mol. Its IUPAC name is N-methylsulfonyl-1-[12-[1-(methylsulfonylcarbamoyl)cyclopropyl]dodecyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-methylsulfonyl-1-[12-[1-(methylsulfonylcarbamoyl)cyclopropyl]dodecyl]cyclopropane-1-carboxamide
PubChem CID74220560
Molecular FormulaC22H40N2O6S2
Molecular Weight492.70 g/mol
Exact Mass492.23
IUPAC NameN-methylsulfonyl-1-[12-[1-(methylsulfonylcarbamoyl)cyclopropyl]dodecyl]cyclopropane-1-carboxamide
SMILESCS(=O)(=O)NC(=O)C1(CCCCCCCCCCCCC2(C(=O)NS(C)(=O)=O)CC2)CC1
InChIInChI=1S/C22H40N2O6S2/c1-31(27,28)23-19(25)21(15-16-21)13-11-9-7-5-3-4-6-8-10-12-14-22(17-18-22)20(26)24-32(2,29)30/h3-18H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyIQYVBPTZGMYRBR-UHFFFAOYSA-N
XLogP3.38
TPSA126.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.70
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-ethyl-N-methylsulfonylpiperidine-3-carboxamide
CID 103287680
4-(aminomethyl)-N-methylsulfonylbicyclo[2.2.2]octane-1-carboxamide;hydrochloride
CID 158402337
1-nonylcyclopropane-1-carboxylic acid
CID 54124337
1-(1-octylcyclopropyl)ethanone
CID 22042371
3-(methylamino)-N-methylsulfonyloxolane-3-carboxamide
CID 130571757
3-iodo-N-methylsulfonylbicyclo[1.1.1]pentane-1-carboxamide
CID 130368885
azane;1-[12-[1-(2-methylsulfonylacetyl)cyclopropyl]dodecyl]cyclopropane-1-carboxamide;1-[12-[1-(2-methylsulfonylacetyl)cyclopropyl]dodecyl]cyclopropane-1-carboxylic acid;hydrochloride
CID 161028061
1-(2-fluoroethyl)-N-methylcyclopropane-1-carboxamide
CID 126985970
N-cyclohexyl-1-hexylcyclobutane-1-carboxamide
CID 57011440
1-[5-(1-carboxycyclopentyl)pentyl]cyclopentane-1-carboxylic acid
CID 54469920
1,2-dimethyl-N-methylsulfonylbicyclo[2.1.0]pentane-2-carboxamide
CID 163728345
1-(4-acetamidobutyl)cyclopropane-1-carboxylic acid
CID 153371110

Frequently Asked Questions

What is the IUPAC name of N-methylsulfonyl-1-[12-[1-(methylsulfonylcarbamoyl)cyclopropyl]dodecyl]cyclopropane-1-carboxamide?
The IUPAC name of N-methylsulfonyl-1-[12-[1-(methylsulfonylcarbamoyl)cyclopropyl]dodecyl]cyclopropane-1-carboxamide (CID 74220560) is N-methylsulfonyl-1-[12-[1-(methylsulfonylcarbamoyl)cyclopropyl]dodecyl]cyclopropane-1-carboxamide.
What is the SMILES notation for N-methylsulfonyl-1-[12-[1-(methylsulfonylcarbamoyl)cyclopropyl]dodecyl]cyclopropane-1-carboxamide?
The canonical SMILES for N-methylsulfonyl-1-[12-[1-(methylsulfonylcarbamoyl)cyclopropyl]dodecyl]cyclopropane-1-carboxamide is CS(=O)(=O)NC(=O)C1(CCCCCCCCCCCCC2(C(=O)NS(C)(=O)=O)CC2)CC1.
What is the InChIKey of N-methylsulfonyl-1-[12-[1-(methylsulfonylcarbamoyl)cyclopropyl]dodecyl]cyclopropane-1-carboxamide?
The InChIKey is IQYVBPTZGMYRBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N2O6S2/c1-31(27,28)23-19(25)21(15-16-21)13-11-9-7-5-3-4-6-8-10-12-14-22(17-18-22)20(26)24-32(2,29)30/h3-18H2,1-2H3,(H,23,25)(H,24,26).
What are the key properties of N-methylsulfonyl-1-[12-[1-(methylsulfonylcarbamoyl)cyclopropyl]dodecyl]cyclopropane-1-carboxamide?
N-methylsulfonyl-1-[12-[1-(methylsulfonylcarbamoyl)cyclopropyl]dodecyl]cyclopropane-1-carboxamide has a molecular weight of 492.70 g/mol, XLogP of 3.38, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methylsulfonyl-1-[12-[1-(methylsulfonylcarbamoyl)cyclopropyl]dodecyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 74220560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).