4-amino-3-methoxy-N-[(3-methylsulfonylphenyl)-phenylmethyl]butanamide;hydrochloride

C19H25ClN2O4S — CID 120592927

IUPAC4-amino-3-methoxy-N-[(3-methylsulfonylphenyl)-phenylmethyl]butanamide;hydrochloride
SMILESCOC(CN)CC(=O)NC(c1ccccc1)c1cccc(S(C)(=O)=O)c1.Cl
InChIInChI=1S/C19H24N2O4S.ClH/c1-25-16(13-20)12-18(22)21-19(14-7-4-3-5-8-14)15-9-6-10-17(11-15)26(2,23)24;/h3-11,16,19H,12-13,20H2,1-2H3,(H,21,22);1H
InChIKeyQFRDKGNEFYBTQM-UHFFFAOYSA-N
MW412.94 g/mol
LogP2.08
Rot. Bonds8

About 4-amino-3-methoxy-N-[(3-methylsulfonylphenyl)-phenylmethyl]butanamide;hydrochloride

4-amino-3-methoxy-N-[(3-methylsulfonylphenyl)-phenylmethyl]butanamide;hydrochloride (PubChem CID 120592927) has the molecular formula C19H25ClN2O4S and a molecular weight of 412.94 g/mol. Its IUPAC name is 4-amino-3-methoxy-N-[(3-methylsulfonylphenyl)-phenylmethyl]butanamide;hydrochloride.

Molecular Properties

Compound Name4-amino-3-methoxy-N-[(3-methylsulfonylphenyl)-phenylmethyl]butanamide;hydrochloride
PubChem CID120592927
Molecular FormulaC19H25ClN2O4S
Molecular Weight412.94 g/mol
Exact Mass412.12
IUPAC Name4-amino-3-methoxy-N-[(3-methylsulfonylphenyl)-phenylmethyl]butanamide;hydrochloride
SMILESCOC(CN)CC(=O)NC(c1ccccc1)c1cccc(S(C)(=O)=O)c1.Cl
InChIInChI=1S/C19H24N2O4S.ClH/c1-25-16(13-20)12-18(22)21-19(14-7-4-3-5-8-14)15-9-6-10-17(11-15)26(2,23)24;/h3-11,16,19H,12-13,20H2,1-2H3,(H,21,22);1H
InChIKeyQFRDKGNEFYBTQM-UHFFFAOYSA-N
XLogP2.08
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.94
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-amino-N-[bis(3-methylphenyl)methyl]-3-methoxybutanamide;hydrochloride
CID 120593754
4-amino-N-[(4-fluorophenyl)-phenylmethyl]-3-methoxybutanamide;hydrochloride
CID 120588465
2-(cyclopropylmethylamino)-N-[(3-methylsulfonylphenyl)-phenylmethyl]acetamide;hydrochloride
CID 119796976
N-[(3-methylsulfonylphenyl)-phenylmethyl]acetamide
CID 166180691
3-amino-N-[(4-ethylphenyl)-(3-methylsulfonylphenyl)methyl]propanamide
CID 119331161
2-methyl-3-(methylamino)-N-[(3-methylsulfonylphenyl)-phenylmethyl]propanamide;hydrochloride
CID 119796978
N-[(4-ethylphenyl)-(3-methylsulfonylphenyl)methyl]-2-(methylamino)acetamide
CID 119797041
4-amino-N-[(3-chlorophenyl)-pyridin-2-ylmethyl]-3-methoxybutanamide
CID 120597413
4-amino-3-methoxy-N-(3-methyl-1-phenylbutyl)butanamide
CID 103154671
3-amino-3-(3-methylsulfonylphenyl)propanoic acid
CID 117359940
4-amino-N-[1-(3-chlorophenyl)ethyl]-3-methoxybutanamide;hydrochloride
CID 120587021
4-amino-N-[(4-ethylphenyl)-(3-methylsulfonylphenyl)methyl]pentanamide
CID 120563127

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-methoxy-N-[(3-methylsulfonylphenyl)-phenylmethyl]butanamide;hydrochloride?
The IUPAC name of 4-amino-3-methoxy-N-[(3-methylsulfonylphenyl)-phenylmethyl]butanamide;hydrochloride (CID 120592927) is 4-amino-3-methoxy-N-[(3-methylsulfonylphenyl)-phenylmethyl]butanamide;hydrochloride.
What is the SMILES notation for 4-amino-3-methoxy-N-[(3-methylsulfonylphenyl)-phenylmethyl]butanamide;hydrochloride?
The canonical SMILES for 4-amino-3-methoxy-N-[(3-methylsulfonylphenyl)-phenylmethyl]butanamide;hydrochloride is COC(CN)CC(=O)NC(c1ccccc1)c1cccc(S(C)(=O)=O)c1.Cl.
What is the InChIKey of 4-amino-3-methoxy-N-[(3-methylsulfonylphenyl)-phenylmethyl]butanamide;hydrochloride?
The InChIKey is QFRDKGNEFYBTQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O4S.ClH/c1-25-16(13-20)12-18(22)21-19(14-7-4-3-5-8-14)15-9-6-10-17(11-15)26(2,23)24;/h3-11,16,19H,12-13,20H2,1-2H3,(H,21,22);1H.
What are the key properties of 4-amino-3-methoxy-N-[(3-methylsulfonylphenyl)-phenylmethyl]butanamide;hydrochloride?
4-amino-3-methoxy-N-[(3-methylsulfonylphenyl)-phenylmethyl]butanamide;hydrochloride has a molecular weight of 412.94 g/mol, XLogP of 2.08, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-methoxy-N-[(3-methylsulfonylphenyl)-phenylmethyl]butanamide;hydrochloride is sourced from PubChem (CID 120592927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).