(1R,3S,4S,6R)-3-methyl-6-[(4-methylphenyl)sulfonylamino]-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid

C20H28N2O6S — CID 90963303

IUPAC(1R,3S,4S,6R)-3-methyl-6-[(4-methylphenyl)sulfonylamino]-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N[C@@H]2C[C@@H]3C[C@H]2N(C(=O)OC(C)(C)C)[C@]3(C)C(=O)O)cc1
InChIInChI=1S/C20H28N2O6S/c1-12-6-8-14(9-7-12)29(26,27)21-15-10-13-11-16(15)22(20(13,5)17(23)24)18(25)28-19(2,3)4/h6-9,13,15-16,21H,10-11H2,1-5H3,(H,23,24)/t13-,15-,16-,20+/m1/s1
InChIKeyXWJZPKMFVZQJSY-CQNRTFJUSA-N
MW424.52 g/mol
LogP2.51
Rot. Bonds4

About (1R,3S,4S,6R)-3-methyl-6-[(4-methylphenyl)sulfonylamino]-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid

(1R,3S,4S,6R)-3-methyl-6-[(4-methylphenyl)sulfonylamino]-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid (PubChem CID 90963303) has the molecular formula C20H28N2O6S and a molecular weight of 424.52 g/mol. Its IUPAC name is (1R,3S,4S,6R)-3-methyl-6-[(4-methylphenyl)sulfonylamino]-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid.

Molecular Properties

Compound Name(1R,3S,4S,6R)-3-methyl-6-[(4-methylphenyl)sulfonylamino]-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid
PubChem CID90963303
Molecular FormulaC20H28N2O6S
Molecular Weight424.52 g/mol
Exact Mass424.17
IUPAC Name(1R,3S,4S,6R)-3-methyl-6-[(4-methylphenyl)sulfonylamino]-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N[C@@H]2C[C@@H]3C[C@H]2N(C(=O)OC(C)(C)C)[C@]3(C)C(=O)O)cc1
InChIInChI=1S/C20H28N2O6S/c1-12-6-8-14(9-7-12)29(26,27)21-15-10-13-11-16(15)22(20(13,5)17(23)24)18(25)28-19(2,3)4/h6-9,13,15-16,21H,10-11H2,1-5H3,(H,23,24)/t13-,15-,16-,20+/m1/s1
InChIKeyXWJZPKMFVZQJSY-CQNRTFJUSA-N
XLogP2.51
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1R,3S,4S,6R)-3-methyl-6-[(4-methylphenyl)sulfonylamino]-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid with MolForge

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Related Compounds

N-[(1S,2R,4R)-5,5-dimethyl-6-methylidene-2-bicyclo[2.2.1]heptanyl]-4-methylbenzenesulfonamide
CID 7057540
N-[(1S,2R,4S)-5,5-dimethyl-6-methylidene-2-bicyclo[2.2.1]heptanyl]-4-methylbenzenesulfonamide
CID 11869161
N-[(1S,2S)-2-fluorocyclopropyl]-4-methylbenzenesulfonamide
CID 7154370
tert-butyl 4-[[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfonylamino]piperidine-1-carboxylate
CID 169372481
tert-butyl (4R,5R)-2,2,5-trimethyl-4-[(4-methylphenyl)sulfonyloxymethyl]-1,3-oxazolidine-3-carboxylate
CID 156678841
tert-butyl (3aS,4S,5S,6aR)-5-(hydroxymethyl)-4-[(4-methylphenyl)sulfonylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 10862493
tert-butyl (3aS,4S,6aR)-5-methylidene-4-[(4-methylphenyl)sulfonylamino]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
CID 11069233
tert-butyl 3-fluoro-3-[(4-methylphenyl)sulfonyloxymethyl]azetidine-1-carboxylate
CID 129250649
tert-butyl (2S,4R)-2-(hydroxymethyl)-4-[2-(4-methylphenyl)sulfonyloxyethoxy]pyrrolidine-1-carboxylate
CID 170595001
tert-butyl (2R)-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 11760051
tert-butyl 2-(hydroxymethyl)-5-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 86691871
tert-butyl N-[3-[4-[(4-methylphenyl)sulfonylamino]piperidin-1-yl]-3-oxopropyl]carbamate
CID 108563207

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S,6R)-3-methyl-6-[(4-methylphenyl)sulfonylamino]-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid?
The IUPAC name of (1R,3S,4S,6R)-3-methyl-6-[(4-methylphenyl)sulfonylamino]-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid (CID 90963303) is (1R,3S,4S,6R)-3-methyl-6-[(4-methylphenyl)sulfonylamino]-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid.
What is the SMILES notation for (1R,3S,4S,6R)-3-methyl-6-[(4-methylphenyl)sulfonylamino]-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid?
The canonical SMILES for (1R,3S,4S,6R)-3-methyl-6-[(4-methylphenyl)sulfonylamino]-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid is Cc1ccc(S(=O)(=O)N[C@@H]2C[C@@H]3C[C@H]2N(C(=O)OC(C)(C)C)[C@]3(C)C(=O)O)cc1.
What is the InChIKey of (1R,3S,4S,6R)-3-methyl-6-[(4-methylphenyl)sulfonylamino]-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid?
The InChIKey is XWJZPKMFVZQJSY-CQNRTFJUSA-N. The full InChI is InChI=1S/C20H28N2O6S/c1-12-6-8-14(9-7-12)29(26,27)21-15-10-13-11-16(15)22(20(13,5)17(23)24)18(25)28-19(2,3)4/h6-9,13,15-16,21H,10-11H2,1-5H3,(H,23,24)/t13-,15-,16-,20+/m1/s1.
What are the key properties of (1R,3S,4S,6R)-3-methyl-6-[(4-methylphenyl)sulfonylamino]-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid?
(1R,3S,4S,6R)-3-methyl-6-[(4-methylphenyl)sulfonylamino]-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid has a molecular weight of 424.52 g/mol, XLogP of 2.51, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S,6R)-3-methyl-6-[(4-methylphenyl)sulfonylamino]-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid is sourced from PubChem (CID 90963303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).