benzyl N-[2-(4-methylphenyl)sulfonyl-2-azaspiro[3.3]heptan-6-yl]carbamate

C21H24N2O4S — CID 129319543

IUPACbenzyl N-[2-(4-methylphenyl)sulfonyl-2-azaspiro[3.3]heptan-6-yl]carbamate
SMILESCc1ccc(S(=O)(=O)N2CC3(CC(NC(=O)OCc4ccccc4)C3)C2)cc1
InChIInChI=1S/C21H24N2O4S/c1-16-7-9-19(10-8-16)28(25,26)23-14-21(15-23)11-18(12-21)22-20(24)27-13-17-5-3-2-4-6-17/h2-10,18H,11-15H2,1H3,(H,22,24)
InChIKeyAZRSXGXQFQOFQV-UHFFFAOYSA-N
MW400.50 g/mol
LogP3.07
Rot. Bonds5

About benzyl N-[2-(4-methylphenyl)sulfonyl-2-azaspiro[3.3]heptan-6-yl]carbamate

benzyl N-[2-(4-methylphenyl)sulfonyl-2-azaspiro[3.3]heptan-6-yl]carbamate (PubChem CID 129319543) has the molecular formula C21H24N2O4S and a molecular weight of 400.50 g/mol. Its IUPAC name is benzyl N-[2-(4-methylphenyl)sulfonyl-2-azaspiro[3.3]heptan-6-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-(4-methylphenyl)sulfonyl-2-azaspiro[3.3]heptan-6-yl]carbamate
PubChem CID129319543
Molecular FormulaC21H24N2O4S
Molecular Weight400.50 g/mol
Exact Mass400.15
IUPAC Namebenzyl N-[2-(4-methylphenyl)sulfonyl-2-azaspiro[3.3]heptan-6-yl]carbamate
SMILESCc1ccc(S(=O)(=O)N2CC3(CC(NC(=O)OCc4ccccc4)C3)C2)cc1
InChIInChI=1S/C21H24N2O4S/c1-16-7-9-19(10-8-16)28(25,26)23-14-21(15-23)11-18(12-21)22-20(24)27-13-17-5-3-2-4-6-17/h2-10,18H,11-15H2,1H3,(H,22,24)
InChIKeyAZRSXGXQFQOFQV-UHFFFAOYSA-N
XLogP3.07
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]carbamate
CID 162415610
benzyl N-[(1R,2R)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl]carbamate
CID 50906329
benzyl N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamate;hydrochloride
CID 153383254
benzyl 3-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]propanoate
CID 166448326
benzyl N-[1-[4-(prop-2-enoylamino)phenyl]sulfonylpyrrolidin-3-yl]carbamate
CID 67192617
benzyl N-(4-amino-4-methylcyclohexyl)carbamate
CID 168763188
benzyl N-[3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 102080822
benzyl N-(1-cyclopropylsulfonylazetidin-3-yl)carbamate
CID 146024173
2,6-bis-(4-methylphenyl)sulfonyl-2,6-diazaspiro[3.3]heptane
CID 44829122
benzyl N-[3-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclobutyl]carbamate
CID 86731120
benzyl N-[2-methyl-1-(4-methylphenyl)sulfonylpropyl]carbamate
CID 14949494
benzyl N-[3-[(aminodiazenyl)methyl]-3-hydroxycyclobutyl]carbamate
CID 163966930

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-(4-methylphenyl)sulfonyl-2-azaspiro[3.3]heptan-6-yl]carbamate?
The IUPAC name of benzyl N-[2-(4-methylphenyl)sulfonyl-2-azaspiro[3.3]heptan-6-yl]carbamate (CID 129319543) is benzyl N-[2-(4-methylphenyl)sulfonyl-2-azaspiro[3.3]heptan-6-yl]carbamate.
What is the SMILES notation for benzyl N-[2-(4-methylphenyl)sulfonyl-2-azaspiro[3.3]heptan-6-yl]carbamate?
The canonical SMILES for benzyl N-[2-(4-methylphenyl)sulfonyl-2-azaspiro[3.3]heptan-6-yl]carbamate is Cc1ccc(S(=O)(=O)N2CC3(CC(NC(=O)OCc4ccccc4)C3)C2)cc1.
What is the InChIKey of benzyl N-[2-(4-methylphenyl)sulfonyl-2-azaspiro[3.3]heptan-6-yl]carbamate?
The InChIKey is AZRSXGXQFQOFQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4S/c1-16-7-9-19(10-8-16)28(25,26)23-14-21(15-23)11-18(12-21)22-20(24)27-13-17-5-3-2-4-6-17/h2-10,18H,11-15H2,1H3,(H,22,24).
What are the key properties of benzyl N-[2-(4-methylphenyl)sulfonyl-2-azaspiro[3.3]heptan-6-yl]carbamate?
benzyl N-[2-(4-methylphenyl)sulfonyl-2-azaspiro[3.3]heptan-6-yl]carbamate has a molecular weight of 400.50 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-(4-methylphenyl)sulfonyl-2-azaspiro[3.3]heptan-6-yl]carbamate is sourced from PubChem (CID 129319543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).