(1S,2S,4S)-N-[3-(dimethylsulfamoyl)-4-methylphenyl]bicyclo[2.2.1]heptane-2-carboxamide

C17H24N2O3S — CID 100594159

IUPAC(1S,2S,4S)-N-[3-(dimethylsulfamoyl)-4-methylphenyl]bicyclo[2.2.1]heptane-2-carboxamide
SMILESCc1ccc(NC(=O)[C@H]2C[C@H]3CC[C@H]2C3)cc1S(=O)(=O)N(C)C
InChIInChI=1S/C17H24N2O3S/c1-11-4-7-14(10-16(11)23(21,22)19(2)3)18-17(20)15-9-12-5-6-13(15)8-12/h4,7,10,12-13,15H,5-6,8-9H2,1-3H3,(H,18,20)/t12-,13-,15-/m0/s1
InChIKeyADWHGXHUNFEBMJ-YDHLFZDLSA-N
MW336.46 g/mol
LogP2.62
Rot. Bonds4

About (1S,2S,4S)-N-[3-(dimethylsulfamoyl)-4-methylphenyl]bicyclo[2.2.1]heptane-2-carboxamide

(1S,2S,4S)-N-[3-(dimethylsulfamoyl)-4-methylphenyl]bicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 100594159) has the molecular formula C17H24N2O3S and a molecular weight of 336.46 g/mol. Its IUPAC name is (1S,2S,4S)-N-[3-(dimethylsulfamoyl)-4-methylphenyl]bicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1S,2S,4S)-N-[3-(dimethylsulfamoyl)-4-methylphenyl]bicyclo[2.2.1]heptane-2-carboxamide
PubChem CID100594159
Molecular FormulaC17H24N2O3S
Molecular Weight336.46 g/mol
Exact Mass336.15
IUPAC Name(1S,2S,4S)-N-[3-(dimethylsulfamoyl)-4-methylphenyl]bicyclo[2.2.1]heptane-2-carboxamide
SMILESCc1ccc(NC(=O)[C@H]2C[C@H]3CC[C@H]2C3)cc1S(=O)(=O)N(C)C
InChIInChI=1S/C17H24N2O3S/c1-11-4-7-14(10-16(11)23(21,22)19(2)3)18-17(20)15-9-12-5-6-13(15)8-12/h4,7,10,12-13,15H,5-6,8-9H2,1-3H3,(H,18,20)/t12-,13-,15-/m0/s1
InChIKeyADWHGXHUNFEBMJ-YDHLFZDLSA-N
XLogP2.62
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1R,2R,4R)-N-(3-chloro-4-methylphenyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 51027350
(1R,2S)-N-(4-methylphenyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 100939209
N-[3-(dimethylsulfamoyl)-4-methylphenyl]pyrrolidine-3-carboxamide;hydrochloride
CID 119675216
N-[3-(dimethylsulfamoyl)-4-methylphenyl]oxolane-2-carboxamide
CID 42904547
(1S,2R,4S)-N-(1,3-benzodioxol-5-yl)bicyclo[2.2.1]heptane-2-carboxamide
CID 7047583
(1S,2S,4S)-N-(1,3-benzodioxol-5-yl)bicyclo[2.2.1]heptane-2-carboxamide
CID 7079799
(1R,2S,4S)-N-(3,5-dimethylphenyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 11905183
2-[cyclopropyl(2-hydroxyethyl)amino]-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide
CID 55850115
(1S,2R,4S)-N-[3-(methanesulfonamido)-4-methoxyphenyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 98785794
(1R,2S,4R)-N-[[2-(dimethylsulfamoyl)phenyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 98341757
(1S,2S,4S)-N-[[2-(dimethylsulfamoyl)phenyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 98681836
(1S,2R,4S)-N-[4-(diethylamino)phenyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 6952943

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S)-N-[3-(dimethylsulfamoyl)-4-methylphenyl]bicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1S,2S,4S)-N-[3-(dimethylsulfamoyl)-4-methylphenyl]bicyclo[2.2.1]heptane-2-carboxamide (CID 100594159) is (1S,2S,4S)-N-[3-(dimethylsulfamoyl)-4-methylphenyl]bicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1S,2S,4S)-N-[3-(dimethylsulfamoyl)-4-methylphenyl]bicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1S,2S,4S)-N-[3-(dimethylsulfamoyl)-4-methylphenyl]bicyclo[2.2.1]heptane-2-carboxamide is Cc1ccc(NC(=O)[C@H]2C[C@H]3CC[C@H]2C3)cc1S(=O)(=O)N(C)C.
What is the InChIKey of (1S,2S,4S)-N-[3-(dimethylsulfamoyl)-4-methylphenyl]bicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is ADWHGXHUNFEBMJ-YDHLFZDLSA-N. The full InChI is InChI=1S/C17H24N2O3S/c1-11-4-7-14(10-16(11)23(21,22)19(2)3)18-17(20)15-9-12-5-6-13(15)8-12/h4,7,10,12-13,15H,5-6,8-9H2,1-3H3,(H,18,20)/t12-,13-,15-/m0/s1.
What are the key properties of (1S,2S,4S)-N-[3-(dimethylsulfamoyl)-4-methylphenyl]bicyclo[2.2.1]heptane-2-carboxamide?
(1S,2S,4S)-N-[3-(dimethylsulfamoyl)-4-methylphenyl]bicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 336.46 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S)-N-[3-(dimethylsulfamoyl)-4-methylphenyl]bicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 100594159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).