N-[(3,3-dimethoxy-1-methylcyclobutyl)methylideneamino]-4-methylbenzenesulfonamide

C15H22N2O4S — CID 172865741

IUPACN-[(3,3-dimethoxy-1-methylcyclobutyl)methylideneamino]-4-methylbenzenesulfonamide
SMILESCOC1(OC)CC(C)(C=NNS(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C15H22N2O4S/c1-12-5-7-13(8-6-12)22(18,19)17-16-11-14(2)9-15(10-14,20-3)21-4/h5-8,11,17H,9-10H2,1-4H3
InChIKeyZYSGGBRUBFGCPO-UHFFFAOYSA-N
MW326.42 g/mol
LogP2.05
Rot. Bonds6

About N-[(3,3-dimethoxy-1-methylcyclobutyl)methylideneamino]-4-methylbenzenesulfonamide

N-[(3,3-dimethoxy-1-methylcyclobutyl)methylideneamino]-4-methylbenzenesulfonamide (PubChem CID 172865741) has the molecular formula C15H22N2O4S and a molecular weight of 326.42 g/mol. Its IUPAC name is N-[(3,3-dimethoxy-1-methylcyclobutyl)methylideneamino]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(3,3-dimethoxy-1-methylcyclobutyl)methylideneamino]-4-methylbenzenesulfonamide
PubChem CID172865741
Molecular FormulaC15H22N2O4S
Molecular Weight326.42 g/mol
Exact Mass326.13
IUPAC NameN-[(3,3-dimethoxy-1-methylcyclobutyl)methylideneamino]-4-methylbenzenesulfonamide
SMILESCOC1(OC)CC(C)(C=NNS(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C15H22N2O4S/c1-12-5-7-13(8-6-12)22(18,19)17-16-11-14(2)9-15(10-14,20-3)21-4/h5-8,11,17H,9-10H2,1-4H3
InChIKeyZYSGGBRUBFGCPO-UHFFFAOYSA-N
XLogP2.05
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[[(4-methylphenyl)sulfonylhydrazinylidene]methyl]bicyclo[1.1.1]pentane-1-carboxylate
CID 164574195
4-methyl-N-[(E)-(1-trimethylsilylcyclopropyl)methylideneamino]benzenesulfonamide
CID 10781288
tert-butyl N-[3-[(E)-[(4-methylphenyl)sulfonylhydrazinylidene]methyl]-1-bicyclo[1.1.1]pentanyl]carbamate
CID 177092415
tert-butyl N-[3-[[(4-methylphenyl)sulfonylhydrazinylidene]methyl]-1-bicyclo[1.1.1]pentanyl]carbamate
CID 168861677
4-methyl-N-[(E)-[3-(phenylmethoxymethoxymethyl)-1-bicyclo[1.1.1]pentanyl]methylideneamino]benzenesulfonamide
CID 170713390
[(4-methylphenyl)sulfonylhydrazinylidene]methanesulfinic acid
CID 162411258
4-methyl-N-[(Z)-3-methylbut-2-enylideneamino]benzenesulfonamide
CID 101106192
4-methyl-N-[(E)-oxolan-3-ylmethylideneamino]benzenesulfonamide
CID 170633196
N-[(4,4-dimethylcyclohexylidene)amino]-4-methylbenzenesulfonamide
CID 59365939
N-[(Z)-(3-hydroxyphenyl)methylideneamino]-4-methylbenzenesulfonamide
CID 6042730
bromoethene;4-methyl-N-(methylideneamino)benzenesulfonamide
CID 123614271
4-methyl-N-[(E)-(3-methylcyclohex-2-en-1-ylidene)amino]benzenesulfonamide
CID 6162685

Frequently Asked Questions

What is the IUPAC name of N-[(3,3-dimethoxy-1-methylcyclobutyl)methylideneamino]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(3,3-dimethoxy-1-methylcyclobutyl)methylideneamino]-4-methylbenzenesulfonamide (CID 172865741) is N-[(3,3-dimethoxy-1-methylcyclobutyl)methylideneamino]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(3,3-dimethoxy-1-methylcyclobutyl)methylideneamino]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(3,3-dimethoxy-1-methylcyclobutyl)methylideneamino]-4-methylbenzenesulfonamide is COC1(OC)CC(C)(C=NNS(=O)(=O)c2ccc(C)cc2)C1.
What is the InChIKey of N-[(3,3-dimethoxy-1-methylcyclobutyl)methylideneamino]-4-methylbenzenesulfonamide?
The InChIKey is ZYSGGBRUBFGCPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4S/c1-12-5-7-13(8-6-12)22(18,19)17-16-11-14(2)9-15(10-14,20-3)21-4/h5-8,11,17H,9-10H2,1-4H3.
What are the key properties of N-[(3,3-dimethoxy-1-methylcyclobutyl)methylideneamino]-4-methylbenzenesulfonamide?
N-[(3,3-dimethoxy-1-methylcyclobutyl)methylideneamino]-4-methylbenzenesulfonamide has a molecular weight of 326.42 g/mol, XLogP of 2.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,3-dimethoxy-1-methylcyclobutyl)methylideneamino]-4-methylbenzenesulfonamide is sourced from PubChem (CID 172865741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).