(1R,2R,3S,5R)-6,6-dimethyl-2-[(4-methylphenyl)sulfonylamino]bicyclo[3.1.1]heptane-3-carboxamide

C17H24N2O3S — CID 102497273

IUPAC(1R,2R,3S,5R)-6,6-dimethyl-2-[(4-methylphenyl)sulfonylamino]bicyclo[3.1.1]heptane-3-carboxamide
SMILESCc1ccc(S(=O)(=O)N[C@H]2[C@@H](C(N)=O)C[C@H]3C[C@@H]2C3(C)C)cc1
InChIInChI=1S/C17H24N2O3S/c1-10-4-6-12(7-5-10)23(21,22)19-15-13(16(18)20)8-11-9-14(15)17(11,2)3/h4-7,11,13-15,19H,8-9H2,1-3H3,(H2,18,20)/t11-,13-,14-,15-/m0/s1
InChIKeyMVBYPWBRZRIPPY-MXAVVETBSA-N
MW336.46 g/mol
LogP1.81
Rot. Bonds4

About (1R,2R,3S,5R)-6,6-dimethyl-2-[(4-methylphenyl)sulfonylamino]bicyclo[3.1.1]heptane-3-carboxamide

(1R,2R,3S,5R)-6,6-dimethyl-2-[(4-methylphenyl)sulfonylamino]bicyclo[3.1.1]heptane-3-carboxamide (PubChem CID 102497273) has the molecular formula C17H24N2O3S and a molecular weight of 336.46 g/mol. Its IUPAC name is (1R,2R,3S,5R)-6,6-dimethyl-2-[(4-methylphenyl)sulfonylamino]bicyclo[3.1.1]heptane-3-carboxamide.

Molecular Properties

Compound Name(1R,2R,3S,5R)-6,6-dimethyl-2-[(4-methylphenyl)sulfonylamino]bicyclo[3.1.1]heptane-3-carboxamide
PubChem CID102497273
Molecular FormulaC17H24N2O3S
Molecular Weight336.46 g/mol
Exact Mass336.15
IUPAC Name(1R,2R,3S,5R)-6,6-dimethyl-2-[(4-methylphenyl)sulfonylamino]bicyclo[3.1.1]heptane-3-carboxamide
SMILESCc1ccc(S(=O)(=O)N[C@H]2[C@@H](C(N)=O)C[C@H]3C[C@@H]2C3(C)C)cc1
InChIInChI=1S/C17H24N2O3S/c1-10-4-6-12(7-5-10)23(21,22)19-15-13(16(18)20)8-11-9-14(15)17(11,2)3/h4-7,11,13-15,19H,8-9H2,1-3H3,(H2,18,20)/t11-,13-,14-,15-/m0/s1
InChIKeyMVBYPWBRZRIPPY-MXAVVETBSA-N
XLogP1.81
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1R,2R,3S,5R)-6,6-dimethyl-2-[(4-methylphenyl)sulfonylamino]bicyclo[3.1.1]heptane-3-carboxamide with MolForge

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Related Compounds

(1R,2R,3S,5R)-3,5-bis(hydroxymethyl)-2-[(4-methylphenyl)sulfonylamino]cyclopentane-1-carboxamide
CID 15891352
(1S,2R,3R,4R)-3-[(4-methylphenyl)sulfonylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11066768
(4-methylphenyl)sulfonylurea;urea
CID 160676948
N-[(1S,2S)-2-fluorocyclopropyl]-4-methylbenzenesulfonamide
CID 7154370
sodium (Z)-7-[2-(benzenesulfonamido)-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoate
CID 67871779
(E)-7-[2-[(4-ethylphenyl)sulfonylamino]-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoic acid
CID 14396193
4-methyl-N-[(1S,2R,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzenesulfonamide
CID 50936368
4-methyl-N-[(1R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzenesulfonamide
CID 2817636
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,3R)-3-amino-2,2,3-trimethylcyclopentyl]-4-methylbenzenesulfonamide
CID 102363883
N-[(1R,2R,3S,5S)-6,6-dimethyl-3-[(Z)-6-(2H-tetrazol-5-yl)hex-2-enyl]-2-bicyclo[3.1.1]heptanyl]-4-phenylbenzenesulfonamide
CID 67871775

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,5R)-6,6-dimethyl-2-[(4-methylphenyl)sulfonylamino]bicyclo[3.1.1]heptane-3-carboxamide?
The IUPAC name of (1R,2R,3S,5R)-6,6-dimethyl-2-[(4-methylphenyl)sulfonylamino]bicyclo[3.1.1]heptane-3-carboxamide (CID 102497273) is (1R,2R,3S,5R)-6,6-dimethyl-2-[(4-methylphenyl)sulfonylamino]bicyclo[3.1.1]heptane-3-carboxamide.
What is the SMILES notation for (1R,2R,3S,5R)-6,6-dimethyl-2-[(4-methylphenyl)sulfonylamino]bicyclo[3.1.1]heptane-3-carboxamide?
The canonical SMILES for (1R,2R,3S,5R)-6,6-dimethyl-2-[(4-methylphenyl)sulfonylamino]bicyclo[3.1.1]heptane-3-carboxamide is Cc1ccc(S(=O)(=O)N[C@H]2[C@@H](C(N)=O)C[C@H]3C[C@@H]2C3(C)C)cc1.
What is the InChIKey of (1R,2R,3S,5R)-6,6-dimethyl-2-[(4-methylphenyl)sulfonylamino]bicyclo[3.1.1]heptane-3-carboxamide?
The InChIKey is MVBYPWBRZRIPPY-MXAVVETBSA-N. The full InChI is InChI=1S/C17H24N2O3S/c1-10-4-6-12(7-5-10)23(21,22)19-15-13(16(18)20)8-11-9-14(15)17(11,2)3/h4-7,11,13-15,19H,8-9H2,1-3H3,(H2,18,20)/t11-,13-,14-,15-/m0/s1.
What are the key properties of (1R,2R,3S,5R)-6,6-dimethyl-2-[(4-methylphenyl)sulfonylamino]bicyclo[3.1.1]heptane-3-carboxamide?
(1R,2R,3S,5R)-6,6-dimethyl-2-[(4-methylphenyl)sulfonylamino]bicyclo[3.1.1]heptane-3-carboxamide has a molecular weight of 336.46 g/mol, XLogP of 1.81, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,5R)-6,6-dimethyl-2-[(4-methylphenyl)sulfonylamino]bicyclo[3.1.1]heptane-3-carboxamide is sourced from PubChem (CID 102497273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).