cis-(1S,2S)-N-(1-methylcyclopropyl)sulfonyl-2-octan-2-ylcyclopropane-1-carboxamide

C16H29NO3S — CID 163713433

IUPACcis-(1S,2S)-N-(1-methylcyclopropyl)sulfonyl-2-octan-2-ylcyclopropane-1-carboxamide
SMILESCCCCCCC(C)[C@@H]1C[C@@H]1C(=O)NS(=O)(=O)C1(C)CC1
InChIInChI=1S/C16H29NO3S/c1-4-5-6-7-8-12(2)13-11-14(13)15(18)17-21(19,20)16(3)9-10-16/h12-14H,4-11H2,1-3H3,(H,17,18)/t12?,13-,14-/m0/s1
InChIKeyKLGMQAPWVRWTSF-TTZKSVMKSA-N
MW315.48 g/mol
LogP3.23
Rot. Bonds9

About cis-(1S,2S)-N-(1-methylcyclopropyl)sulfonyl-2-octan-2-ylcyclopropane-1-carboxamide

cis-(1S,2S)-N-(1-methylcyclopropyl)sulfonyl-2-octan-2-ylcyclopropane-1-carboxamide (PubChem CID 163713433) has the molecular formula C16H29NO3S and a molecular weight of 315.48 g/mol. Its IUPAC name is cis-(1S,2S)-N-(1-methylcyclopropyl)sulfonyl-2-octan-2-ylcyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2S)-N-(1-methylcyclopropyl)sulfonyl-2-octan-2-ylcyclopropane-1-carboxamide
PubChem CID163713433
Molecular FormulaC16H29NO3S
Molecular Weight315.48 g/mol
Exact Mass315.19
IUPAC Namecis-(1S,2S)-N-(1-methylcyclopropyl)sulfonyl-2-octan-2-ylcyclopropane-1-carboxamide
SMILESCCCCCCC(C)[C@@H]1C[C@@H]1C(=O)NS(=O)(=O)C1(C)CC1
InChIInChI=1S/C16H29NO3S/c1-4-5-6-7-8-12(2)13-11-14(13)15(18)17-21(19,20)16(3)9-10-16/h12-14H,4-11H2,1-3H3,(H,17,18)/t12?,13-,14-/m0/s1
InChIKeyKLGMQAPWVRWTSF-TTZKSVMKSA-N
XLogP3.23
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.48
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-N,3-N,5-N-tri(octan-2-yl)cyclohexane-1,3,5-tricarboxamide
CID 102292990
1-(1-adamantyl)dodecylurea
CID 66892445
1-heptan-2-yl-2-methylcyclopropane
CID 91084036
octan-2-ylcyclopropane
CID 18968125
2-[(4-octan-2-ylcyclohexyl)amino]-2-oxoethanesulfonic acid
CID 154273931
1-ethyl-2-nonan-2-ylcyclopropane
CID 123964320
2-(heptan-2-ylcarbamoyl)cyclopropane-1-carboxylic acid
CID 60791589
3-(octylamino)butane-1-sulfonic acid
CID 146216450
(1S,3S)-1-amino-1-[(2R)-2-[(E)-3-methoxypent-2-en-2-yl]cyclopropyl]-3-methyldecan-2-one
CID 163431806
N-heptan-2-yladamantane-1-carboxamide
CID 4093732
N-dodecan-2-yloxysulfonylcarbamate
CID 19796839
azanium dodecan-2-yl sulfate
CID 141333110

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-N-(1-methylcyclopropyl)sulfonyl-2-octan-2-ylcyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2S)-N-(1-methylcyclopropyl)sulfonyl-2-octan-2-ylcyclopropane-1-carboxamide (CID 163713433) is cis-(1S,2S)-N-(1-methylcyclopropyl)sulfonyl-2-octan-2-ylcyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,2S)-N-(1-methylcyclopropyl)sulfonyl-2-octan-2-ylcyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2S)-N-(1-methylcyclopropyl)sulfonyl-2-octan-2-ylcyclopropane-1-carboxamide is CCCCCCC(C)[C@@H]1C[C@@H]1C(=O)NS(=O)(=O)C1(C)CC1.
What is the InChIKey of cis-(1S,2S)-N-(1-methylcyclopropyl)sulfonyl-2-octan-2-ylcyclopropane-1-carboxamide?
The InChIKey is KLGMQAPWVRWTSF-TTZKSVMKSA-N. The full InChI is InChI=1S/C16H29NO3S/c1-4-5-6-7-8-12(2)13-11-14(13)15(18)17-21(19,20)16(3)9-10-16/h12-14H,4-11H2,1-3H3,(H,17,18)/t12?,13-,14-/m0/s1.
What are the key properties of cis-(1S,2S)-N-(1-methylcyclopropyl)sulfonyl-2-octan-2-ylcyclopropane-1-carboxamide?
cis-(1S,2S)-N-(1-methylcyclopropyl)sulfonyl-2-octan-2-ylcyclopropane-1-carboxamide has a molecular weight of 315.48 g/mol, XLogP of 3.23, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-N-(1-methylcyclopropyl)sulfonyl-2-octan-2-ylcyclopropane-1-carboxamide is sourced from PubChem (CID 163713433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).