N-[2-(aminomethyl)cyclohexyl]-3-[(4-ethoxyphenyl)sulfonylamino]propanamide;hydrochloride

C18H30ClN3O4S — CID 119611787

IUPACN-[2-(aminomethyl)cyclohexyl]-3-[(4-ethoxyphenyl)sulfonylamino]propanamide;hydrochloride
SMILESCCOc1ccc(S(=O)(=O)NCCC(=O)NC2CCCCC2CN)cc1.Cl
InChIInChI=1S/C18H29N3O4S.ClH/c1-2-25-15-7-9-16(10-8-15)26(23,24)20-12-11-18(22)21-17-6-4-3-5-14(17)13-19;/h7-10,14,17,20H,2-6,11-13,19H2,1H3,(H,21,22);1H
InChIKeyRYPINWXPTTUPGI-UHFFFAOYSA-N
MW419.98 g/mol
LogP1.81
Rot. Bonds9

About N-[2-(aminomethyl)cyclohexyl]-3-[(4-ethoxyphenyl)sulfonylamino]propanamide;hydrochloride

N-[2-(aminomethyl)cyclohexyl]-3-[(4-ethoxyphenyl)sulfonylamino]propanamide;hydrochloride (PubChem CID 119611787) has the molecular formula C18H30ClN3O4S and a molecular weight of 419.98 g/mol. Its IUPAC name is N-[2-(aminomethyl)cyclohexyl]-3-[(4-ethoxyphenyl)sulfonylamino]propanamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(aminomethyl)cyclohexyl]-3-[(4-ethoxyphenyl)sulfonylamino]propanamide;hydrochloride
PubChem CID119611787
Molecular FormulaC18H30ClN3O4S
Molecular Weight419.98 g/mol
Exact Mass419.16
IUPAC NameN-[2-(aminomethyl)cyclohexyl]-3-[(4-ethoxyphenyl)sulfonylamino]propanamide;hydrochloride
SMILESCCOc1ccc(S(=O)(=O)NCCC(=O)NC2CCCCC2CN)cc1.Cl
InChIInChI=1S/C18H29N3O4S.ClH/c1-2-25-15-7-9-16(10-8-15)26(23,24)20-12-11-18(22)21-17-6-4-3-5-14(17)13-19;/h7-10,14,17,20H,2-6,11-13,19H2,1H3,(H,21,22);1H
InChIKeyRYPINWXPTTUPGI-UHFFFAOYSA-N
XLogP1.81
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.98
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(4-ethoxyphenyl)sulfonylamino]-N-(2-methylcyclohexyl)propanamide
CID 18159331
N-[2-(aminomethyl)cyclohexyl]-3-(benzenesulfonamido)propanamide;hydrochloride
CID 119611414
N-[2-(aminomethyl)cyclohexyl]-2-(4-ethoxyphenoxy)acetamide;hydrochloride
CID 119610949
N-[2-(aminomethyl)cyclopentyl]-2-(4-ethoxyphenyl)acetamide;hydrochloride
CID 119600531
N-[2-(aminomethyl)cyclopentyl]-4-ethoxybenzenesulfonamide;hydrochloride
CID 119985851
N-(1-amino-2-cyclopropylpropan-2-yl)-3-[(4-ethoxyphenyl)sulfonylamino]propanamide;hydrochloride
CID 119575166
[2-(cyclooctylamino)-2-oxoethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
CID 3639542
N-[3-[2-(aminomethyl)pyrrolidin-1-yl]-3-oxopropyl]-4-ethoxybenzenesulfonamide;hydrochloride
CID 119633825
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
CID 3948557
N-[(2S)-butan-2-yl]-3-[(4-ethoxyphenyl)sulfonylamino]propanamide
CID 2458973
N-[(2R)-butan-2-yl]-3-[(4-ethoxyphenyl)sulfonylamino]propanamide
CID 2458972
N-(3-aminopropyl)-3-[(4-ethoxyphenyl)sulfonylamino]propanamide
CID 119408093

Frequently Asked Questions

What is the IUPAC name of N-[2-(aminomethyl)cyclohexyl]-3-[(4-ethoxyphenyl)sulfonylamino]propanamide;hydrochloride?
The IUPAC name of N-[2-(aminomethyl)cyclohexyl]-3-[(4-ethoxyphenyl)sulfonylamino]propanamide;hydrochloride (CID 119611787) is N-[2-(aminomethyl)cyclohexyl]-3-[(4-ethoxyphenyl)sulfonylamino]propanamide;hydrochloride.
What is the SMILES notation for N-[2-(aminomethyl)cyclohexyl]-3-[(4-ethoxyphenyl)sulfonylamino]propanamide;hydrochloride?
The canonical SMILES for N-[2-(aminomethyl)cyclohexyl]-3-[(4-ethoxyphenyl)sulfonylamino]propanamide;hydrochloride is CCOc1ccc(S(=O)(=O)NCCC(=O)NC2CCCCC2CN)cc1.Cl.
What is the InChIKey of N-[2-(aminomethyl)cyclohexyl]-3-[(4-ethoxyphenyl)sulfonylamino]propanamide;hydrochloride?
The InChIKey is RYPINWXPTTUPGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O4S.ClH/c1-2-25-15-7-9-16(10-8-15)26(23,24)20-12-11-18(22)21-17-6-4-3-5-14(17)13-19;/h7-10,14,17,20H,2-6,11-13,19H2,1H3,(H,21,22);1H.
What are the key properties of N-[2-(aminomethyl)cyclohexyl]-3-[(4-ethoxyphenyl)sulfonylamino]propanamide;hydrochloride?
N-[2-(aminomethyl)cyclohexyl]-3-[(4-ethoxyphenyl)sulfonylamino]propanamide;hydrochloride has a molecular weight of 419.98 g/mol, XLogP of 1.81, 9 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-[(4-ethoxyphenyl)sulfonylamino]propanamide;hydrochloride is sourced from PubChem (CID 119611787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).