(1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl) N-benzyl-N-(4-methylphenyl)sulfonylcarbamate

C25H31NO5S — CID 3355400

IUPAC(1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl) N-benzyl-N-(4-methylphenyl)sulfonylcarbamate
SMILESCc1ccc(S(=O)(=O)N(Cc2ccccc2)C(=O)OC2CC3(C(C)C)CCC2(C)O3)cc1
InChIInChI=1S/C25H31NO5S/c1-18(2)25-15-14-24(4,31-25)22(16-25)30-23(27)26(17-20-8-6-5-7-9-20)32(28,29)21-12-10-19(3)11-13-21/h5-13,18,22H,14-17H2,1-4H3
InChIKeyYXOIJWVOPLUIGT-UHFFFAOYSA-N
MW457.59 g/mol
LogP5.06
Rot. Bonds6

About (1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl) N-benzyl-N-(4-methylphenyl)sulfonylcarbamate

(1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl) N-benzyl-N-(4-methylphenyl)sulfonylcarbamate (PubChem CID 3355400) has the molecular formula C25H31NO5S and a molecular weight of 457.59 g/mol. Its IUPAC name is (1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl) N-benzyl-N-(4-methylphenyl)sulfonylcarbamate.

Molecular Properties

Compound Name(1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl) N-benzyl-N-(4-methylphenyl)sulfonylcarbamate
PubChem CID3355400
Molecular FormulaC25H31NO5S
Molecular Weight457.59 g/mol
Exact Mass457.19
IUPAC Name(1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl) N-benzyl-N-(4-methylphenyl)sulfonylcarbamate
SMILESCc1ccc(S(=O)(=O)N(Cc2ccccc2)C(=O)OC2CC3(C(C)C)CCC2(C)O3)cc1
InChIInChI=1S/C25H31NO5S/c1-18(2)25-15-14-24(4,31-25)22(16-25)30-23(27)26(17-20-8-6-5-7-9-20)32(28,29)21-12-10-19(3)11-13-21/h5-13,18,22H,14-17H2,1-4H3
InChIKeyYXOIJWVOPLUIGT-UHFFFAOYSA-N
XLogP5.06
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.59
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-N-(4-methylphenyl)sulfonylpyrrolidine-1-carboxamide
CID 43995446
N-benzyl-N-[2-[benzyl-(4-methylphenyl)sulfonylamino]ethynyl]-4-methylbenzenesulfonamide
CID 162397950
(1S,2R)-1-methyl-2-[(2-methylphenyl)methoxy]-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane
CID 145185480
N-benzyl-4-methyl-N-[1-(6-oxocyclohexen-1-yl)ethenyl]benzenesulfonamide
CID 10861853
methyl (E)-3-[benzyl-(4-methylphenyl)sulfonylamino]but-2-enoate
CID 177422417
N-benzyl-N-[(E)-1-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)prop-1-enyl]-4-methylbenzenesulfonamide
CID 72736960
tert-butyl (2S)-2-[benzyl-(4-methylphenyl)sulfonylamino]-3-methylbutanoate
CID 100984415
tert-butyl N-[[benzyl-(4-methylphenyl)sulfonylcarbamoyl]-methylamino]-N-ethylcarbamate
CID 11812570
N,N-bis[2-[benzyl-(4-methylphenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide
CID 10700219
(2S)-2-[benzyl-(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 11825728
2-[benzyl-(4-methylphenyl)sulfonylamino]-N-propan-2-ylacetamide
CID 3114020
N,N-dibenzyl-2-[4-[methyl-(4-methylphenyl)sulfonylamino]phenyl]acetamide
CID 100788127

Frequently Asked Questions

What is the IUPAC name of (1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl) N-benzyl-N-(4-methylphenyl)sulfonylcarbamate?
The IUPAC name of (1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl) N-benzyl-N-(4-methylphenyl)sulfonylcarbamate (CID 3355400) is (1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl) N-benzyl-N-(4-methylphenyl)sulfonylcarbamate.
What is the SMILES notation for (1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl) N-benzyl-N-(4-methylphenyl)sulfonylcarbamate?
The canonical SMILES for (1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl) N-benzyl-N-(4-methylphenyl)sulfonylcarbamate is Cc1ccc(S(=O)(=O)N(Cc2ccccc2)C(=O)OC2CC3(C(C)C)CCC2(C)O3)cc1.
What is the InChIKey of (1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl) N-benzyl-N-(4-methylphenyl)sulfonylcarbamate?
The InChIKey is YXOIJWVOPLUIGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO5S/c1-18(2)25-15-14-24(4,31-25)22(16-25)30-23(27)26(17-20-8-6-5-7-9-20)32(28,29)21-12-10-19(3)11-13-21/h5-13,18,22H,14-17H2,1-4H3.
What are the key properties of (1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl) N-benzyl-N-(4-methylphenyl)sulfonylcarbamate?
(1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl) N-benzyl-N-(4-methylphenyl)sulfonylcarbamate has a molecular weight of 457.59 g/mol, XLogP of 5.06, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl) N-benzyl-N-(4-methylphenyl)sulfonylcarbamate is sourced from PubChem (CID 3355400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).