3-amino-N-(6-phenylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)cyclohexane-1-carboxamide

C21H24N2O3S — CID 119764037

IUPAC3-amino-N-(6-phenylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)cyclohexane-1-carboxamide
SMILESNC1CCCC(C(=O)Nc2cc3c(cc2Sc2ccccc2)OCCO3)C1
InChIInChI=1S/C21H24N2O3S/c22-15-6-4-5-14(11-15)21(24)23-17-12-18-19(26-10-9-25-18)13-20(17)27-16-7-2-1-3-8-16/h1-3,7-8,12-15H,4-6,9-11,22H2,(H,23,24)
InChIKeyWLICTYZZIUVMGE-UHFFFAOYSA-N
MW384.50 g/mol
LogP4.07
Rot. Bonds4

About 3-amino-N-(6-phenylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)cyclohexane-1-carboxamide

3-amino-N-(6-phenylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)cyclohexane-1-carboxamide (PubChem CID 119764037) has the molecular formula C21H24N2O3S and a molecular weight of 384.50 g/mol. Its IUPAC name is 3-amino-N-(6-phenylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name3-amino-N-(6-phenylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)cyclohexane-1-carboxamide
PubChem CID119764037
Molecular FormulaC21H24N2O3S
Molecular Weight384.50 g/mol
Exact Mass384.15
IUPAC Name3-amino-N-(6-phenylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)cyclohexane-1-carboxamide
SMILESNC1CCCC(C(=O)Nc2cc3c(cc2Sc2ccccc2)OCCO3)C1
InChIInChI=1S/C21H24N2O3S/c22-15-6-4-5-14(11-15)21(24)23-17-12-18-19(26-10-9-25-18)13-20(17)27-16-7-2-1-3-8-16/h1-3,7-8,12-15H,4-6,9-11,22H2,(H,23,24)
InChIKeyWLICTYZZIUVMGE-UHFFFAOYSA-N
XLogP4.07
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-N-(2,3-dihydro-1,4-benzodioxin-5-yl)cyclohexane-1-carboxamide;hydrochloride
CID 119740865
3-amino-N-(2-phenylsulfanylphenyl)cyclopentane-1-carboxamide;hydrochloride
CID 119674872
3-amino-N-[2-(dimethylamino)phenyl]cyclohexane-1-carboxamide
CID 63044143
3-amino-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]cyclohexane-1-carboxamide;hydrochloride
CID 119688683
3-amino-N-[2-(dimethylamino)-1-phenylethyl]cyclohexane-1-carboxamide;dihydrochloride
CID 119836139
3-amino-N-[2-(trifluoromethylsulfanyl)phenyl]cyclohexane-1-carboxamide;hydrochloride
CID 119706959
3-amino-N-naphthalen-1-ylcyclohexane-1-carboxamide
CID 63042139
3-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxamide
CID 66031472
2-[(3-aminocyclohexanecarbonyl)amino]-5-bromobenzoic acid
CID 63046627
2-[(3-aminocyclohexanecarbonyl)amino]-4-chlorobenzoic acid
CID 63046093
2-[(3-aminocyclohexanecarbonyl)amino]-5-fluorobenzoic acid
CID 63047302
2-[(3-aminocyclohexanecarbonyl)amino]-4-methoxybenzoic acid
CID 115411606

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(6-phenylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)cyclohexane-1-carboxamide?
The IUPAC name of 3-amino-N-(6-phenylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)cyclohexane-1-carboxamide (CID 119764037) is 3-amino-N-(6-phenylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)cyclohexane-1-carboxamide.
What is the SMILES notation for 3-amino-N-(6-phenylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)cyclohexane-1-carboxamide?
The canonical SMILES for 3-amino-N-(6-phenylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)cyclohexane-1-carboxamide is NC1CCCC(C(=O)Nc2cc3c(cc2Sc2ccccc2)OCCO3)C1.
What is the InChIKey of 3-amino-N-(6-phenylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)cyclohexane-1-carboxamide?
The InChIKey is WLICTYZZIUVMGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3S/c22-15-6-4-5-14(11-15)21(24)23-17-12-18-19(26-10-9-25-18)13-20(17)27-16-7-2-1-3-8-16/h1-3,7-8,12-15H,4-6,9-11,22H2,(H,23,24).
What are the key properties of 3-amino-N-(6-phenylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)cyclohexane-1-carboxamide?
3-amino-N-(6-phenylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)cyclohexane-1-carboxamide has a molecular weight of 384.50 g/mol, XLogP of 4.07, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(6-phenylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)cyclohexane-1-carboxamide is sourced from PubChem (CID 119764037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).