N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]butane-1-sulfonamide

C12H25NO2S — CID 129420144

IUPACN-[(1R,2R,3S)-2,3-dimethylcyclohexyl]butane-1-sulfonamide
SMILESCCCCS(=O)(=O)N[C@@H]1CCC[C@H](C)[C@H]1C
InChIInChI=1S/C12H25NO2S/c1-4-5-9-16(14,15)13-12-8-6-7-10(2)11(12)3/h10-13H,4-9H2,1-3H3/t10-,11+,12+/m0/s1
InChIKeyYKMHRJYVUGTDFJ-QJPTWQEYSA-N
MW247.40 g/mol
LogP2.53
Rot. Bonds5

About N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]butane-1-sulfonamide

N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]butane-1-sulfonamide (PubChem CID 129420144) has the molecular formula C12H25NO2S and a molecular weight of 247.40 g/mol. Its IUPAC name is N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]butane-1-sulfonamide.

Molecular Properties

Compound NameN-[(1R,2R,3S)-2,3-dimethylcyclohexyl]butane-1-sulfonamide
PubChem CID129420144
Molecular FormulaC12H25NO2S
Molecular Weight247.40 g/mol
Exact Mass247.16
IUPAC NameN-[(1R,2R,3S)-2,3-dimethylcyclohexyl]butane-1-sulfonamide
SMILESCCCCS(=O)(=O)N[C@@H]1CCC[C@H](C)[C@H]1C
InChIInChI=1S/C12H25NO2S/c1-4-5-9-16(14,15)13-12-8-6-7-10(2)11(12)3/h10-13H,4-9H2,1-3H3/t10-,11+,12+/m0/s1
InChIKeyYKMHRJYVUGTDFJ-QJPTWQEYSA-N
XLogP2.53
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.40
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]butane-1-sulfonamide?
The IUPAC name of N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]butane-1-sulfonamide (CID 129420144) is N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]butane-1-sulfonamide.
What is the SMILES notation for N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]butane-1-sulfonamide?
The canonical SMILES for N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]butane-1-sulfonamide is CCCCS(=O)(=O)N[C@@H]1CCC[C@H](C)[C@H]1C.
What is the InChIKey of N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]butane-1-sulfonamide?
The InChIKey is YKMHRJYVUGTDFJ-QJPTWQEYSA-N. The full InChI is InChI=1S/C12H25NO2S/c1-4-5-9-16(14,15)13-12-8-6-7-10(2)11(12)3/h10-13H,4-9H2,1-3H3/t10-,11+,12+/m0/s1.
What are the key properties of N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]butane-1-sulfonamide?
N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]butane-1-sulfonamide has a molecular weight of 247.40 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]butane-1-sulfonamide is sourced from PubChem (CID 129420144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).