N-[(1R)-1-cyano-1-cyclopropylethyl]-3,4-dimethoxybenzenesulfonamide

C14H18N2O4S — CID 8795871

IUPACN-[(1R)-1-cyano-1-cyclopropylethyl]-3,4-dimethoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N[C@@](C)(C#N)C2CC2)cc1OC
InChIInChI=1S/C14H18N2O4S/c1-14(9-15,10-4-5-10)16-21(17,18)11-6-7-12(19-2)13(8-11)20-3/h6-8,10,16H,4-5H2,1-3H3/t14-/m0/s1
InChIKeyFQKABBXZFDNKGJ-AWEZNQCLSA-N
MW310.38 g/mol
LogP1.67
Rot. Bonds6

About N-[(1R)-1-cyano-1-cyclopropylethyl]-3,4-dimethoxybenzenesulfonamide

N-[(1R)-1-cyano-1-cyclopropylethyl]-3,4-dimethoxybenzenesulfonamide (PubChem CID 8795871) has the molecular formula C14H18N2O4S and a molecular weight of 310.38 g/mol. Its IUPAC name is N-[(1R)-1-cyano-1-cyclopropylethyl]-3,4-dimethoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[(1R)-1-cyano-1-cyclopropylethyl]-3,4-dimethoxybenzenesulfonamide
PubChem CID8795871
Molecular FormulaC14H18N2O4S
Molecular Weight310.38 g/mol
Exact Mass310.10
IUPAC NameN-[(1R)-1-cyano-1-cyclopropylethyl]-3,4-dimethoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N[C@@](C)(C#N)C2CC2)cc1OC
InChIInChI=1S/C14H18N2O4S/c1-14(9-15,10-4-5-10)16-21(17,18)11-6-7-12(19-2)13(8-11)20-3/h6-8,10,16H,4-5H2,1-3H3/t14-/m0/s1
InChIKeyFQKABBXZFDNKGJ-AWEZNQCLSA-N
XLogP1.67
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-N-[(1S)-1-cyano-1-cyclopropylethyl]benzenesulfonamide
CID 8795320
N-tert-butyl-3,4-dimethoxybenzenesulfonamide
CID 795187
N-(4-tert-butylcyclohexyl)-3,4-dimethoxybenzenesulfonamide
CID 22772433
N-[(1S)-1-cyano-1-(3,4-dimethoxyphenyl)ethyl]-4-methylbenzenesulfonamide
CID 15981829
N-(cycloheptylmethyl)-3,4-dimethoxybenzenesulfonamide
CID 3739924
N-(1-amino-2-cyclopropylpropan-2-yl)-4-methoxy-3-methylbenzenesulfonamide
CID 115307984
2-cyclopropyl-2-[(3-fluoro-4-methoxyphenyl)sulfonylamino]propanoic acid
CID 43361649
N-(2-cyanopropan-2-yl)-4-methoxy-3-nitrobenzenesulfonamide
CID 61127916
5-(tert-butylsulfamoyl)-2-methoxybenzamide
CID 42562024
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7570163
N-[3-(aminomethyl)pentan-3-yl]-3,4-dimethoxybenzenesulfonamide;hydrochloride
CID 119981154
3,4-dimethoxy-N-(3-methylcyclopentyl)benzenesulfonamide
CID 114545216

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-cyano-1-cyclopropylethyl]-3,4-dimethoxybenzenesulfonamide?
The IUPAC name of N-[(1R)-1-cyano-1-cyclopropylethyl]-3,4-dimethoxybenzenesulfonamide (CID 8795871) is N-[(1R)-1-cyano-1-cyclopropylethyl]-3,4-dimethoxybenzenesulfonamide.
What is the SMILES notation for N-[(1R)-1-cyano-1-cyclopropylethyl]-3,4-dimethoxybenzenesulfonamide?
The canonical SMILES for N-[(1R)-1-cyano-1-cyclopropylethyl]-3,4-dimethoxybenzenesulfonamide is COc1ccc(S(=O)(=O)N[C@@](C)(C#N)C2CC2)cc1OC.
What is the InChIKey of N-[(1R)-1-cyano-1-cyclopropylethyl]-3,4-dimethoxybenzenesulfonamide?
The InChIKey is FQKABBXZFDNKGJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H18N2O4S/c1-14(9-15,10-4-5-10)16-21(17,18)11-6-7-12(19-2)13(8-11)20-3/h6-8,10,16H,4-5H2,1-3H3/t14-/m0/s1.
What are the key properties of N-[(1R)-1-cyano-1-cyclopropylethyl]-3,4-dimethoxybenzenesulfonamide?
N-[(1R)-1-cyano-1-cyclopropylethyl]-3,4-dimethoxybenzenesulfonamide has a molecular weight of 310.38 g/mol, XLogP of 1.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-cyano-1-cyclopropylethyl]-3,4-dimethoxybenzenesulfonamide is sourced from PubChem (CID 8795871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).