N-[2-(aminomethyl)cyclohexyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide;hydrochloride

C20H32ClN3O3S — CID 119609699

IUPACN-[2-(aminomethyl)cyclohexyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide;hydrochloride
SMILESCl.NCC1CCCCC1NC(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C20H31N3O3S.ClH/c21-15-17-5-1-2-6-19(17)22-20(24)12-9-16-7-10-18(11-8-16)27(25,26)23-13-3-4-14-23;/h7-8,10-11,17,19H,1-6,9,12-15,21H2,(H,22,24);1H
InChIKeyYJPMDAQYVCIOFC-UHFFFAOYSA-N
MW430.01 g/mol
LogP2.46
Rot. Bonds7

About N-[2-(aminomethyl)cyclohexyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide;hydrochloride

N-[2-(aminomethyl)cyclohexyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide;hydrochloride (PubChem CID 119609699) has the molecular formula C20H32ClN3O3S and a molecular weight of 430.01 g/mol. Its IUPAC name is N-[2-(aminomethyl)cyclohexyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(aminomethyl)cyclohexyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide;hydrochloride
PubChem CID119609699
Molecular FormulaC20H32ClN3O3S
Molecular Weight430.01 g/mol
Exact Mass429.19
IUPAC NameN-[2-(aminomethyl)cyclohexyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide;hydrochloride
SMILESCl.NCC1CCCCC1NC(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C20H31N3O3S.ClH/c21-15-17-5-1-2-6-19(17)22-20(24)12-9-16-7-10-18(11-8-16)27(25,26)23-13-3-4-14-23;/h7-8,10-11,17,19H,1-6,9,12-15,21H2,(H,22,24);1H
InChIKeyYJPMDAQYVCIOFC-UHFFFAOYSA-N
XLogP2.46
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.01
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(aminomethyl)cyclopentyl]-3-[4-(methylsulfamoyl)phenyl]propanamide
CID 119604290
N-(2-amino-1-cyclopropylethyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 119613531
N-[2-(aminomethyl)cyclopentyl]-3-[4-(diethylsulfamoyl)phenyl]propanamide;hydrochloride
CID 119601815
N-pyrrolidin-3-yl-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide;hydrochloride
CID 119450219
N-[2-(aminomethyl)cyclopentyl]-3-[4-(diethylsulfamoyl)phenyl]propanamide
CID 119601816
3-(4-piperidin-1-ylsulfonylphenyl)-N-pyrrolidin-3-ylpropanamide
CID 119450862
N-[2-(aminomethyl)cyclohexyl]-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide;hydrochloride
CID 119610644
N-(3-aminopropyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide;hydrochloride
CID 119405466
N-piperidin-1-yl-3-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 9271161
3-[4-(azepan-1-ylsulfonyl)phenyl]-N-piperidin-3-ylpropanamide
CID 119424951
N-[2-(aminomethyl)cyclohexyl]-3-(3,4-dimethoxyphenyl)propanamide;hydrochloride
CID 119612216
N-[2-(aminomethyl)cyclohexyl]-3-[4-(trifluoromethoxy)phenyl]propanamide
CID 119611618

Frequently Asked Questions

What is the IUPAC name of N-[2-(aminomethyl)cyclohexyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide;hydrochloride?
The IUPAC name of N-[2-(aminomethyl)cyclohexyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide;hydrochloride (CID 119609699) is N-[2-(aminomethyl)cyclohexyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide;hydrochloride.
What is the SMILES notation for N-[2-(aminomethyl)cyclohexyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide;hydrochloride?
The canonical SMILES for N-[2-(aminomethyl)cyclohexyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide;hydrochloride is Cl.NCC1CCCCC1NC(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of N-[2-(aminomethyl)cyclohexyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide;hydrochloride?
The InChIKey is YJPMDAQYVCIOFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O3S.ClH/c21-15-17-5-1-2-6-19(17)22-20(24)12-9-16-7-10-18(11-8-16)27(25,26)23-13-3-4-14-23;/h7-8,10-11,17,19H,1-6,9,12-15,21H2,(H,22,24);1H.
What are the key properties of N-[2-(aminomethyl)cyclohexyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide;hydrochloride?
N-[2-(aminomethyl)cyclohexyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide;hydrochloride has a molecular weight of 430.01 g/mol, XLogP of 2.46, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(aminomethyl)cyclohexyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide;hydrochloride is sourced from PubChem (CID 119609699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).