N-[(1R,2R,3R)-2,3-dihydroxycycloheptyl]-4-methylbenzenesulfonamide

C14H21NO4S — CID 110125809

IUPACN-[(1R,2R,3R)-2,3-dihydroxycycloheptyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@@H]2CCCC[C@@H](O)[C@@H]2O)cc1
InChIInChI=1S/C14H21NO4S/c1-10-6-8-11(9-7-10)20(18,19)15-12-4-2-3-5-13(16)14(12)17/h6-9,12-17H,2-5H2,1H3/t12-,13-,14-/m1/s1
InChIKeyBHDCXLHUAVOJEB-MGPQQGTHSA-N
MW299.39 g/mol
LogP0.94
Rot. Bonds3

About N-[(1R,2R,3R)-2,3-dihydroxycycloheptyl]-4-methylbenzenesulfonamide

N-[(1R,2R,3R)-2,3-dihydroxycycloheptyl]-4-methylbenzenesulfonamide (PubChem CID 110125809) has the molecular formula C14H21NO4S and a molecular weight of 299.39 g/mol. Its IUPAC name is N-[(1R,2R,3R)-2,3-dihydroxycycloheptyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(1R,2R,3R)-2,3-dihydroxycycloheptyl]-4-methylbenzenesulfonamide
PubChem CID110125809
Molecular FormulaC14H21NO4S
Molecular Weight299.39 g/mol
Exact Mass299.12
IUPAC NameN-[(1R,2R,3R)-2,3-dihydroxycycloheptyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@@H]2CCCC[C@@H](O)[C@@H]2O)cc1
InChIInChI=1S/C14H21NO4S/c1-10-6-8-11(9-7-10)20(18,19)15-12-4-2-3-5-13(16)14(12)17/h6-9,12-17H,2-5H2,1H3/t12-,13-,14-/m1/s1
InChIKeyBHDCXLHUAVOJEB-MGPQQGTHSA-N
XLogP0.94
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1R,2R)-2-hydroxycyclopentyl]-4-methylbenzenesulfonamide
CID 11230584
N-[(1S,2R)-2-bromocyclohexyl]-4-methylbenzenesulfonamide
CID 134933905
N-[(1S,2S)-2-hydroxycyclohexyl]-4-methylsulfonylbenzenesulfonamide
CID 104953140
4-methyl-N-[(1S,2S)-2-methylcyclohexyl]benzenesulfonamide
CID 11097522
N-(2-fluorocyclohexyl)-4-methylbenzenesulfonamide
CID 85434978
4-methyl-N-[(1R,2R)-2-sulfanylcyclohexyl]benzenesulfonamide
CID 25140124
4-methyl-N-[(1R,2R)-2-(4-methylphenyl)sulfonylcyclohexyl]benzenesulfonamide
CID 25015867
N-[(1S,2S)-2-aminocyclohexyl]-4-methylbenzenesulfonamide;benzene;ruthenium
CID 87792352
N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-4-methylbenzenesulfonamide
CID 7728447
N-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-4-yl)-4-methylbenzenesulfonamide
CID 5247563
1-[(1R,2R)-2-hydroxycyclohexyl]-3-(4-methylphenyl)sulfonylurea
CID 40596016
N-[(1R,2R)-2-(4-methylanilino)cyclohexyl]benzenesulfonamide
CID 1121471

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R,3R)-2,3-dihydroxycycloheptyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(1R,2R,3R)-2,3-dihydroxycycloheptyl]-4-methylbenzenesulfonamide (CID 110125809) is N-[(1R,2R,3R)-2,3-dihydroxycycloheptyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(1R,2R,3R)-2,3-dihydroxycycloheptyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(1R,2R,3R)-2,3-dihydroxycycloheptyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N[C@@H]2CCCC[C@@H](O)[C@@H]2O)cc1.
What is the InChIKey of N-[(1R,2R,3R)-2,3-dihydroxycycloheptyl]-4-methylbenzenesulfonamide?
The InChIKey is BHDCXLHUAVOJEB-MGPQQGTHSA-N. The full InChI is InChI=1S/C14H21NO4S/c1-10-6-8-11(9-7-10)20(18,19)15-12-4-2-3-5-13(16)14(12)17/h6-9,12-17H,2-5H2,1H3/t12-,13-,14-/m1/s1.
What are the key properties of N-[(1R,2R,3R)-2,3-dihydroxycycloheptyl]-4-methylbenzenesulfonamide?
N-[(1R,2R,3R)-2,3-dihydroxycycloheptyl]-4-methylbenzenesulfonamide has a molecular weight of 299.39 g/mol, XLogP of 0.94, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R,3R)-2,3-dihydroxycycloheptyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 110125809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).