2-amino-N-[4-[(2-chlorophenyl)methoxy]phenyl]-4-methylsulfonylbutanamide;hydrochloride

C18H22Cl2N2O4S — CID 119956798

IUPAC2-amino-N-[4-[(2-chlorophenyl)methoxy]phenyl]-4-methylsulfonylbutanamide;hydrochloride
SMILESCS(=O)(=O)CCC(N)C(=O)Nc1ccc(OCc2ccccc2Cl)cc1.Cl
InChIInChI=1S/C18H21ClN2O4S.ClH/c1-26(23,24)11-10-17(20)18(22)21-14-6-8-15(9-7-14)25-12-13-4-2-3-5-16(13)19;/h2-9,17H,10-12,20H2,1H3,(H,21,22);1H
InChIKeyNSZQJZUBHNJBNV-UHFFFAOYSA-N
MW433.36 g/mol
LogP3.04
Rot. Bonds8

About 2-amino-N-[4-[(2-chlorophenyl)methoxy]phenyl]-4-methylsulfonylbutanamide;hydrochloride

2-amino-N-[4-[(2-chlorophenyl)methoxy]phenyl]-4-methylsulfonylbutanamide;hydrochloride (PubChem CID 119956798) has the molecular formula C18H22Cl2N2O4S and a molecular weight of 433.36 g/mol. Its IUPAC name is 2-amino-N-[4-[(2-chlorophenyl)methoxy]phenyl]-4-methylsulfonylbutanamide;hydrochloride.

Molecular Properties

Compound Name2-amino-N-[4-[(2-chlorophenyl)methoxy]phenyl]-4-methylsulfonylbutanamide;hydrochloride
PubChem CID119956798
Molecular FormulaC18H22Cl2N2O4S
Molecular Weight433.36 g/mol
Exact Mass432.07
IUPAC Name2-amino-N-[4-[(2-chlorophenyl)methoxy]phenyl]-4-methylsulfonylbutanamide;hydrochloride
SMILESCS(=O)(=O)CCC(N)C(=O)Nc1ccc(OCc2ccccc2Cl)cc1.Cl
InChIInChI=1S/C18H21ClN2O4S.ClH/c1-26(23,24)11-10-17(20)18(22)21-14-6-8-15(9-7-14)25-12-13-4-2-3-5-16(13)19;/h2-9,17H,10-12,20H2,1H3,(H,21,22);1H
InChIKeyNSZQJZUBHNJBNV-UHFFFAOYSA-N
XLogP3.04
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.36
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[4-[(2-chlorophenyl)methoxy]phenyl]-4-methylsulfonylbutanamide;hydrochloride?
The IUPAC name of 2-amino-N-[4-[(2-chlorophenyl)methoxy]phenyl]-4-methylsulfonylbutanamide;hydrochloride (CID 119956798) is 2-amino-N-[4-[(2-chlorophenyl)methoxy]phenyl]-4-methylsulfonylbutanamide;hydrochloride.
What is the SMILES notation for 2-amino-N-[4-[(2-chlorophenyl)methoxy]phenyl]-4-methylsulfonylbutanamide;hydrochloride?
The canonical SMILES for 2-amino-N-[4-[(2-chlorophenyl)methoxy]phenyl]-4-methylsulfonylbutanamide;hydrochloride is CS(=O)(=O)CCC(N)C(=O)Nc1ccc(OCc2ccccc2Cl)cc1.Cl.
What is the InChIKey of 2-amino-N-[4-[(2-chlorophenyl)methoxy]phenyl]-4-methylsulfonylbutanamide;hydrochloride?
The InChIKey is NSZQJZUBHNJBNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O4S.ClH/c1-26(23,24)11-10-17(20)18(22)21-14-6-8-15(9-7-14)25-12-13-4-2-3-5-16(13)19;/h2-9,17H,10-12,20H2,1H3,(H,21,22);1H.
What are the key properties of 2-amino-N-[4-[(2-chlorophenyl)methoxy]phenyl]-4-methylsulfonylbutanamide;hydrochloride?
2-amino-N-[4-[(2-chlorophenyl)methoxy]phenyl]-4-methylsulfonylbutanamide;hydrochloride has a molecular weight of 433.36 g/mol, XLogP of 3.04, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[4-[(2-chlorophenyl)methoxy]phenyl]-4-methylsulfonylbutanamide;hydrochloride is sourced from PubChem (CID 119956798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).