N-[2-(aminomethyl)cyclohexyl]-3-fluoro-4-(methanesulfonamido)benzenesulfonamide;hydrochloride

C14H23ClFN3O4S2 — CID 119986255

IUPACN-[2-(aminomethyl)cyclohexyl]-3-fluoro-4-(methanesulfonamido)benzenesulfonamide;hydrochloride
SMILESCS(=O)(=O)Nc1ccc(S(=O)(=O)NC2CCCCC2CN)cc1F.Cl
InChIInChI=1S/C14H22FN3O4S2.ClH/c1-23(19,20)17-14-7-6-11(8-12(14)15)24(21,22)18-13-5-3-2-4-10(13)9-16;/h6-8,10,13,17-18H,2-5,9,16H2,1H3;1H
InChIKeyLVSZMFUHDQOCFM-UHFFFAOYSA-N
MW415.94 g/mol
LogP1.41
Rot. Bonds6

About N-[2-(aminomethyl)cyclohexyl]-3-fluoro-4-(methanesulfonamido)benzenesulfonamide;hydrochloride

N-[2-(aminomethyl)cyclohexyl]-3-fluoro-4-(methanesulfonamido)benzenesulfonamide;hydrochloride (PubChem CID 119986255) has the molecular formula C14H23ClFN3O4S2 and a molecular weight of 415.94 g/mol. Its IUPAC name is N-[2-(aminomethyl)cyclohexyl]-3-fluoro-4-(methanesulfonamido)benzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(aminomethyl)cyclohexyl]-3-fluoro-4-(methanesulfonamido)benzenesulfonamide;hydrochloride
PubChem CID119986255
Molecular FormulaC14H23ClFN3O4S2
Molecular Weight415.94 g/mol
Exact Mass415.08
IUPAC NameN-[2-(aminomethyl)cyclohexyl]-3-fluoro-4-(methanesulfonamido)benzenesulfonamide;hydrochloride
SMILESCS(=O)(=O)Nc1ccc(S(=O)(=O)NC2CCCCC2CN)cc1F.Cl
InChIInChI=1S/C14H22FN3O4S2.ClH/c1-23(19,20)17-14-7-6-11(8-12(14)15)24(21,22)18-13-5-3-2-4-10(13)9-16;/h6-8,10,13,17-18H,2-5,9,16H2,1H3;1H
InChIKeyLVSZMFUHDQOCFM-UHFFFAOYSA-N
XLogP1.41
TPSA118.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.94
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1S,2S)-2-(aminomethyl)cyclopentyl]-3-fluoro-4-methylsulfonylbenzenesulfonamide
CID 124690616
N-[2-(aminomethyl)cyclohexyl]-3,4,5-trifluorobenzenesulfonamide
CID 119986443
3-fluoro-4-(methanesulfonamido)-N-(2-methylpiperidin-3-yl)benzenesulfonamide
CID 120726470
N-[2-(aminomethyl)cyclohexyl]-4-chlorobenzenesulfonamide;hydrochloride
CID 119986050
N-[2-(aminomethyl)cyclohexyl]-3,5-difluorobenzenesulfonamide;hydrochloride
CID 119986072
N-[2-(aminomethyl)cyclohexyl]-4-methyl-3-nitrobenzenesulfonamide;hydrochloride
CID 119986348
N-[2-(aminomethyl)cyclopentyl]-4-(difluoromethoxy)-3-fluorobenzenesulfonamide;hydrochloride
CID 120875272
N-[2-(aminomethyl)cyclohexyl]-3-fluoro-4-(4-methylpyrazol-1-yl)benzenesulfonamide
CID 119986182
N-[2-(aminomethyl)cyclohexyl]-3-chloro-4-methylsulfanylbenzenesulfonamide;hydrochloride
CID 120711169
N-[2-(aminomethyl)cyclohexyl]-3-methylbenzenesulfonamide;hydrochloride
CID 119986263
N-[2-(aminomethyl)cyclohexyl]-3-fluoro-4-methyl-5-nitrobenzenesulfonamide;hydrochloride
CID 120711138
N-[(1S,2S)-2-(aminomethyl)cyclohexyl]-2-methyl-5-methylsulfonylbenzenesulfonamide
CID 124694470

Frequently Asked Questions

What is the IUPAC name of N-[2-(aminomethyl)cyclohexyl]-3-fluoro-4-(methanesulfonamido)benzenesulfonamide;hydrochloride?
The IUPAC name of N-[2-(aminomethyl)cyclohexyl]-3-fluoro-4-(methanesulfonamido)benzenesulfonamide;hydrochloride (CID 119986255) is N-[2-(aminomethyl)cyclohexyl]-3-fluoro-4-(methanesulfonamido)benzenesulfonamide;hydrochloride.
What is the SMILES notation for N-[2-(aminomethyl)cyclohexyl]-3-fluoro-4-(methanesulfonamido)benzenesulfonamide;hydrochloride?
The canonical SMILES for N-[2-(aminomethyl)cyclohexyl]-3-fluoro-4-(methanesulfonamido)benzenesulfonamide;hydrochloride is CS(=O)(=O)Nc1ccc(S(=O)(=O)NC2CCCCC2CN)cc1F.Cl.
What is the InChIKey of N-[2-(aminomethyl)cyclohexyl]-3-fluoro-4-(methanesulfonamido)benzenesulfonamide;hydrochloride?
The InChIKey is LVSZMFUHDQOCFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FN3O4S2.ClH/c1-23(19,20)17-14-7-6-11(8-12(14)15)24(21,22)18-13-5-3-2-4-10(13)9-16;/h6-8,10,13,17-18H,2-5,9,16H2,1H3;1H.
What are the key properties of N-[2-(aminomethyl)cyclohexyl]-3-fluoro-4-(methanesulfonamido)benzenesulfonamide;hydrochloride?
N-[2-(aminomethyl)cyclohexyl]-3-fluoro-4-(methanesulfonamido)benzenesulfonamide;hydrochloride has a molecular weight of 415.94 g/mol, XLogP of 1.41, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(aminomethyl)cyclohexyl]-3-fluoro-4-(methanesulfonamido)benzenesulfonamide;hydrochloride is sourced from PubChem (CID 119986255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).