N-(2,3,7,7a-tetrahydro-1H-inden-5-yl)-4-(2-methylbutan-2-ylsulfinylamino)cyclohexane-1-carboxamide

C21H34N2O2S — CID 71040349

IUPACN-(2,3,7,7a-tetrahydro-1H-inden-5-yl)-4-(2-methylbutan-2-ylsulfinylamino)cyclohexane-1-carboxamide
SMILESCCC(C)(C)S(=O)NC1CCC(C(=O)NC2=CCC3CCCC3=C2)CC1
InChIInChI=1S/C21H34N2O2S/c1-4-21(2,3)26(25)23-18-11-9-16(10-12-18)20(24)22-19-13-8-15-6-5-7-17(15)14-19/h13-16,18,23H,4-12H2,1-3H3,(H,22,24)
InChIKeyBZSHBSVMUCHNIS-UHFFFAOYSA-N
MW378.58 g/mol
LogP4.12
Rot. Bonds6

About N-(2,3,7,7a-tetrahydro-1H-inden-5-yl)-4-(2-methylbutan-2-ylsulfinylamino)cyclohexane-1-carboxamide

N-(2,3,7,7a-tetrahydro-1H-inden-5-yl)-4-(2-methylbutan-2-ylsulfinylamino)cyclohexane-1-carboxamide (PubChem CID 71040349) has the molecular formula C21H34N2O2S and a molecular weight of 378.58 g/mol. Its IUPAC name is N-(2,3,7,7a-tetrahydro-1H-inden-5-yl)-4-(2-methylbutan-2-ylsulfinylamino)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(2,3,7,7a-tetrahydro-1H-inden-5-yl)-4-(2-methylbutan-2-ylsulfinylamino)cyclohexane-1-carboxamide
PubChem CID71040349
Molecular FormulaC21H34N2O2S
Molecular Weight378.58 g/mol
Exact Mass378.23
IUPAC NameN-(2,3,7,7a-tetrahydro-1H-inden-5-yl)-4-(2-methylbutan-2-ylsulfinylamino)cyclohexane-1-carboxamide
SMILESCCC(C)(C)S(=O)NC1CCC(C(=O)NC2=CCC3CCCC3=C2)CC1
InChIInChI=1S/C21H34N2O2S/c1-4-21(2,3)26(25)23-18-11-9-16(10-12-18)20(24)22-19-13-8-15-6-5-7-17(15)14-19/h13-16,18,23H,4-12H2,1-3H3,(H,22,24)
InChIKeyBZSHBSVMUCHNIS-UHFFFAOYSA-N
XLogP4.12
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.58
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze N-(2,3,7,7a-tetrahydro-1H-inden-5-yl)-4-(2-methylbutan-2-ylsulfinylamino)cyclohexane-1-carboxamide with MolForge

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Related Compounds

5-(tert-butylsulfinylamino)-N-(1,2-dimethyl-2,3,3a,4-tetrahydro-1H-inden-5-yl)pentanamide
CID 71040281
N-(2,3,3a,4-tetrahydro-1H-inden-5-yl)-4-(pentan-2-ylsulfinylamino)cyclohexane-1-carboxamide
CID 71040348
5-(tert-butylsulfinylamino)-N-[(4S)-4,7-dimethyl-2,3,3a,4-tetrahydro-1H-inden-5-yl]pentanamide
CID 71040475
N-[4-[5-(tert-butylsulfonylamino)pentanoylamino]cyclohexa-2,4-dien-1-yl]cyclohexanecarboxamide
CID 71040593
4-(tert-butylsulfanylamino)-N-[(2Z,4E)-4-(cyclohexanecarbonylamino)octa-2,4-dienyl]cyclohexane-1-carboxamide
CID 89154090
4-amino-N-[(3E)-5-cyclopentylidenepenta-1,3-dien-3-yl]cyclohexane-1-carboxamide
CID 89214827

Frequently Asked Questions

What is the IUPAC name of N-(2,3,7,7a-tetrahydro-1H-inden-5-yl)-4-(2-methylbutan-2-ylsulfinylamino)cyclohexane-1-carboxamide?
The IUPAC name of N-(2,3,7,7a-tetrahydro-1H-inden-5-yl)-4-(2-methylbutan-2-ylsulfinylamino)cyclohexane-1-carboxamide (CID 71040349) is N-(2,3,7,7a-tetrahydro-1H-inden-5-yl)-4-(2-methylbutan-2-ylsulfinylamino)cyclohexane-1-carboxamide.
What is the SMILES notation for N-(2,3,7,7a-tetrahydro-1H-inden-5-yl)-4-(2-methylbutan-2-ylsulfinylamino)cyclohexane-1-carboxamide?
The canonical SMILES for N-(2,3,7,7a-tetrahydro-1H-inden-5-yl)-4-(2-methylbutan-2-ylsulfinylamino)cyclohexane-1-carboxamide is CCC(C)(C)S(=O)NC1CCC(C(=O)NC2=CCC3CCCC3=C2)CC1.
What is the InChIKey of N-(2,3,7,7a-tetrahydro-1H-inden-5-yl)-4-(2-methylbutan-2-ylsulfinylamino)cyclohexane-1-carboxamide?
The InChIKey is BZSHBSVMUCHNIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2O2S/c1-4-21(2,3)26(25)23-18-11-9-16(10-12-18)20(24)22-19-13-8-15-6-5-7-17(15)14-19/h13-16,18,23H,4-12H2,1-3H3,(H,22,24).
What are the key properties of N-(2,3,7,7a-tetrahydro-1H-inden-5-yl)-4-(2-methylbutan-2-ylsulfinylamino)cyclohexane-1-carboxamide?
N-(2,3,7,7a-tetrahydro-1H-inden-5-yl)-4-(2-methylbutan-2-ylsulfinylamino)cyclohexane-1-carboxamide has a molecular weight of 378.58 g/mol, XLogP of 4.12, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3,7,7a-tetrahydro-1H-inden-5-yl)-4-(2-methylbutan-2-ylsulfinylamino)cyclohexane-1-carboxamide is sourced from PubChem (CID 71040349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).