N-(4-aminocyclohexyl)ethanesulfonamide;cyclohexane-1,4-diamine;ethanesulfonyl chloride;hydrochloride

C16H38Cl2N4O4S2 — CID 159955669

IUPACN-(4-aminocyclohexyl)ethanesulfonamide;cyclohexane-1,4-diamine;ethanesulfonyl chloride;hydrochloride
SMILESCCS(=O)(=O)Cl.CCS(=O)(=O)NC1CCC(N)CC1.Cl.NC1CCC(N)CC1
InChIInChI=1S/C8H18N2O2S.C6H14N2.C2H5ClO2S.ClH/c1-2-13(11,12)10-8-5-3-7(9)4-6-8;7-5-1-2-6(8)4-3-5;1-2-6(3,4)5;/h7-8,10H,2-6,9H2,1H3;5-6H,1-4,7-8H2;2H2,1H3;1H
InChIKeyAVNGCDKCFCLLNQ-UHFFFAOYSA-N
MW485.54 g/mol
LogP1.41
Rot. Bonds4

About N-(4-aminocyclohexyl)ethanesulfonamide;cyclohexane-1,4-diamine;ethanesulfonyl chloride;hydrochloride

N-(4-aminocyclohexyl)ethanesulfonamide;cyclohexane-1,4-diamine;ethanesulfonyl chloride;hydrochloride (PubChem CID 159955669) has the molecular formula C16H38Cl2N4O4S2 and a molecular weight of 485.54 g/mol. Its IUPAC name is N-(4-aminocyclohexyl)ethanesulfonamide;cyclohexane-1,4-diamine;ethanesulfonyl chloride;hydrochloride.

Molecular Properties

Compound NameN-(4-aminocyclohexyl)ethanesulfonamide;cyclohexane-1,4-diamine;ethanesulfonyl chloride;hydrochloride
PubChem CID159955669
Molecular FormulaC16H38Cl2N4O4S2
Molecular Weight485.54 g/mol
Exact Mass484.17
IUPAC NameN-(4-aminocyclohexyl)ethanesulfonamide;cyclohexane-1,4-diamine;ethanesulfonyl chloride;hydrochloride
SMILESCCS(=O)(=O)Cl.CCS(=O)(=O)NC1CCC(N)CC1.Cl.NC1CCC(N)CC1
InChIInChI=1S/C8H18N2O2S.C6H14N2.C2H5ClO2S.ClH/c1-2-13(11,12)10-8-5-3-7(9)4-6-8;7-5-1-2-6(8)4-3-5;1-2-6(3,4)5;/h7-8,10H,2-6,9H2,1H3;5-6H,1-4,7-8H2;2H2,1H3;1H
InChIKeyAVNGCDKCFCLLNQ-UHFFFAOYSA-N
XLogP1.41
TPSA158.37 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.54
LogP ≤ 51.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(4-aminocyclohexyl)ethanesulfonamide;cyclohexane-1,4-diamine;ethanesulfonyl chloride;hydrochloride?
The IUPAC name of N-(4-aminocyclohexyl)ethanesulfonamide;cyclohexane-1,4-diamine;ethanesulfonyl chloride;hydrochloride (CID 159955669) is N-(4-aminocyclohexyl)ethanesulfonamide;cyclohexane-1,4-diamine;ethanesulfonyl chloride;hydrochloride.
What is the SMILES notation for N-(4-aminocyclohexyl)ethanesulfonamide;cyclohexane-1,4-diamine;ethanesulfonyl chloride;hydrochloride?
The canonical SMILES for N-(4-aminocyclohexyl)ethanesulfonamide;cyclohexane-1,4-diamine;ethanesulfonyl chloride;hydrochloride is CCS(=O)(=O)Cl.CCS(=O)(=O)NC1CCC(N)CC1.Cl.NC1CCC(N)CC1.
What is the InChIKey of N-(4-aminocyclohexyl)ethanesulfonamide;cyclohexane-1,4-diamine;ethanesulfonyl chloride;hydrochloride?
The InChIKey is AVNGCDKCFCLLNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2O2S.C6H14N2.C2H5ClO2S.ClH/c1-2-13(11,12)10-8-5-3-7(9)4-6-8;7-5-1-2-6(8)4-3-5;1-2-6(3,4)5;/h7-8,10H,2-6,9H2,1H3;5-6H,1-4,7-8H2;2H2,1H3;1H.
What are the key properties of N-(4-aminocyclohexyl)ethanesulfonamide;cyclohexane-1,4-diamine;ethanesulfonyl chloride;hydrochloride?
N-(4-aminocyclohexyl)ethanesulfonamide;cyclohexane-1,4-diamine;ethanesulfonyl chloride;hydrochloride has a molecular weight of 485.54 g/mol, XLogP of 1.41, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminocyclohexyl)ethanesulfonamide;cyclohexane-1,4-diamine;ethanesulfonyl chloride;hydrochloride is sourced from PubChem (CID 159955669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).