N-(2-cyclopropyl-2-hydroxy-2-phenylethyl)-3-methylbenzenesulfonamide

C18H21NO3S — CID 71788797

IUPACN-(2-cyclopropyl-2-hydroxy-2-phenylethyl)-3-methylbenzenesulfonamide
SMILESCc1cccc(S(=O)(=O)NCC(O)(c2ccccc2)C2CC2)c1
InChIInChI=1S/C18H21NO3S/c1-14-6-5-9-17(12-14)23(21,22)19-13-18(20,16-10-11-16)15-7-3-2-4-8-15/h2-9,12,16,19-20H,10-11,13H2,1H3
InChIKeyABMCZFDBMKKGLM-UHFFFAOYSA-N
MW331.44 g/mol
LogP2.57
Rot. Bonds6

About N-(2-cyclopropyl-2-hydroxy-2-phenylethyl)-3-methylbenzenesulfonamide

N-(2-cyclopropyl-2-hydroxy-2-phenylethyl)-3-methylbenzenesulfonamide (PubChem CID 71788797) has the molecular formula C18H21NO3S and a molecular weight of 331.44 g/mol. Its IUPAC name is N-(2-cyclopropyl-2-hydroxy-2-phenylethyl)-3-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(2-cyclopropyl-2-hydroxy-2-phenylethyl)-3-methylbenzenesulfonamide
PubChem CID71788797
Molecular FormulaC18H21NO3S
Molecular Weight331.44 g/mol
Exact Mass331.12
IUPAC NameN-(2-cyclopropyl-2-hydroxy-2-phenylethyl)-3-methylbenzenesulfonamide
SMILESCc1cccc(S(=O)(=O)NCC(O)(c2ccccc2)C2CC2)c1
InChIInChI=1S/C18H21NO3S/c1-14-6-5-9-17(12-14)23(21,22)19-13-18(20,16-10-11-16)15-7-3-2-4-8-15/h2-9,12,16,19-20H,10-11,13H2,1H3
InChIKeyABMCZFDBMKKGLM-UHFFFAOYSA-N
XLogP2.57
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2R)-2-cyclopropyl-2-hydroxy-2-phenylethyl]-3-methylbenzenesulfonamide
CID 95379479
N-(2-cyclopropyl-2-hydroxy-2-phenylethyl)-1-(3-methylphenyl)methanesulfonamide
CID 71788801
N-(2-cyclopropyl-2-hydroxy-2-phenylethyl)naphthalene-2-sulfonamide
CID 90535526
4-acetyl-N-(2-cyclopropyl-2-hydroxy-2-phenylethyl)benzenesulfonamide
CID 71788808
N-[(2R)-2-cyclopropyl-2-hydroxy-2-phenylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 95379516
3-chloro-N-(2-cyclopropyl-2-hydroxy-2-phenylethyl)-4-methoxybenzenesulfonamide
CID 90535542
N-(2-cyclopropyl-2-hydroxy-2-phenylethyl)-4-propoxybenzenesulfonamide
CID 90535535
N-(2-cyclopropyl-2-hydroxy-2-phenylethyl)-4-methoxy-2-methylbenzenesulfonamide
CID 71788810
N-(2-cyclopropyl-2-hydroxy-2-phenylethyl)-2-fluorobenzenesulfonamide
CID 71788798
2-bromo-N-[(2R)-2-cyclopropyl-2-hydroxy-2-phenylethyl]benzenesulfonamide
CID 95379538
2,5-dichloro-N-(2-cyclopropyl-2-hydroxy-2-phenylethyl)benzenesulfonamide
CID 90535544
3-hydroxy-3-methyl-4-[(3-methylphenyl)sulfonylamino]butanoic acid
CID 66001569

Frequently Asked Questions

What is the IUPAC name of N-(2-cyclopropyl-2-hydroxy-2-phenylethyl)-3-methylbenzenesulfonamide?
The IUPAC name of N-(2-cyclopropyl-2-hydroxy-2-phenylethyl)-3-methylbenzenesulfonamide (CID 71788797) is N-(2-cyclopropyl-2-hydroxy-2-phenylethyl)-3-methylbenzenesulfonamide.
What is the SMILES notation for N-(2-cyclopropyl-2-hydroxy-2-phenylethyl)-3-methylbenzenesulfonamide?
The canonical SMILES for N-(2-cyclopropyl-2-hydroxy-2-phenylethyl)-3-methylbenzenesulfonamide is Cc1cccc(S(=O)(=O)NCC(O)(c2ccccc2)C2CC2)c1.
What is the InChIKey of N-(2-cyclopropyl-2-hydroxy-2-phenylethyl)-3-methylbenzenesulfonamide?
The InChIKey is ABMCZFDBMKKGLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3S/c1-14-6-5-9-17(12-14)23(21,22)19-13-18(20,16-10-11-16)15-7-3-2-4-8-15/h2-9,12,16,19-20H,10-11,13H2,1H3.
What are the key properties of N-(2-cyclopropyl-2-hydroxy-2-phenylethyl)-3-methylbenzenesulfonamide?
N-(2-cyclopropyl-2-hydroxy-2-phenylethyl)-3-methylbenzenesulfonamide has a molecular weight of 331.44 g/mol, XLogP of 2.57, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyclopropyl-2-hydroxy-2-phenylethyl)-3-methylbenzenesulfonamide is sourced from PubChem (CID 71788797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).