2-amino-N-[3-(tert-butylsulfonylmethyl)phenyl]benzamide;hydrochloride

C18H23ClN2O3S — CID 119945428

IUPAC2-amino-N-[3-(tert-butylsulfonylmethyl)phenyl]benzamide;hydrochloride
SMILESCC(C)(C)S(=O)(=O)Cc1cccc(NC(=O)c2ccccc2N)c1.Cl
InChIInChI=1S/C18H22N2O3S.ClH/c1-18(2,3)24(22,23)12-13-7-6-8-14(11-13)20-17(21)15-9-4-5-10-16(15)19;/h4-11H,12,19H2,1-3H3,(H,20,21);1H
InChIKeyBFCBDXAHVIRQHD-UHFFFAOYSA-N
MW382.91 g/mol
LogP3.66
Rot. Bonds4

About 2-amino-N-[3-(tert-butylsulfonylmethyl)phenyl]benzamide;hydrochloride

2-amino-N-[3-(tert-butylsulfonylmethyl)phenyl]benzamide;hydrochloride (PubChem CID 119945428) has the molecular formula C18H23ClN2O3S and a molecular weight of 382.91 g/mol. Its IUPAC name is 2-amino-N-[3-(tert-butylsulfonylmethyl)phenyl]benzamide;hydrochloride.

Molecular Properties

Compound Name2-amino-N-[3-(tert-butylsulfonylmethyl)phenyl]benzamide;hydrochloride
PubChem CID119945428
Molecular FormulaC18H23ClN2O3S
Molecular Weight382.91 g/mol
Exact Mass382.11
IUPAC Name2-amino-N-[3-(tert-butylsulfonylmethyl)phenyl]benzamide;hydrochloride
SMILESCC(C)(C)S(=O)(=O)Cc1cccc(NC(=O)c2ccccc2N)c1.Cl
InChIInChI=1S/C18H22N2O3S.ClH/c1-18(2,3)24(22,23)12-13-7-6-8-14(11-13)20-17(21)15-9-4-5-10-16(15)19;/h4-11H,12,19H2,1-3H3,(H,20,21);1H
InChIKeyBFCBDXAHVIRQHD-UHFFFAOYSA-N
XLogP3.66
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.91
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-amino-N-[3-(tert-butylsulfonylmethyl)phenyl]butanamide
CID 119324076
2-amino-N-[3-(2-ethoxyethoxymethyl)phenyl]benzamide;hydrochloride
CID 119944525
N-[3-(tert-butylsulfonylmethyl)phenyl]-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119784303
5-[[3-(tert-butylsulfonylmethyl)phenyl]carbamoyl]-2-ethylfuran-3-carboxylic acid
CID 120821824
2-amino-N-[3-(2-ethoxyethoxymethyl)phenyl]benzamide
CID 119944526
2-amino-N-[3-(tert-butylsulfonylmethyl)phenyl]-2-(4-methylphenyl)acetamide;hydrochloride
CID 120668464
2-amino-N-(3-hydroxyphenyl)benzamide
CID 3596059
2-amino-N-(3-carbamoylphenyl)benzamide
CID 43402945
2-amino-N-(3-anilinophenyl)benzamide
CID 155671979
2-amino-N-[3-[(2-oxopiperidin-1-yl)methyl]phenyl]benzamide;hydrochloride
CID 119945120
N-[3-(tert-butylsulfonylmethyl)phenyl]-2-methyl-3-phenylsulfanylpropanamide
CID 86940762
N-[3-(tert-butylsulfonylmethyl)phenyl]-5-(cyclopropanecarbonylamino)thiophene-2-carboxamide
CID 86940766

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[3-(tert-butylsulfonylmethyl)phenyl]benzamide;hydrochloride?
The IUPAC name of 2-amino-N-[3-(tert-butylsulfonylmethyl)phenyl]benzamide;hydrochloride (CID 119945428) is 2-amino-N-[3-(tert-butylsulfonylmethyl)phenyl]benzamide;hydrochloride.
What is the SMILES notation for 2-amino-N-[3-(tert-butylsulfonylmethyl)phenyl]benzamide;hydrochloride?
The canonical SMILES for 2-amino-N-[3-(tert-butylsulfonylmethyl)phenyl]benzamide;hydrochloride is CC(C)(C)S(=O)(=O)Cc1cccc(NC(=O)c2ccccc2N)c1.Cl.
What is the InChIKey of 2-amino-N-[3-(tert-butylsulfonylmethyl)phenyl]benzamide;hydrochloride?
The InChIKey is BFCBDXAHVIRQHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3S.ClH/c1-18(2,3)24(22,23)12-13-7-6-8-14(11-13)20-17(21)15-9-4-5-10-16(15)19;/h4-11H,12,19H2,1-3H3,(H,20,21);1H.
What are the key properties of 2-amino-N-[3-(tert-butylsulfonylmethyl)phenyl]benzamide;hydrochloride?
2-amino-N-[3-(tert-butylsulfonylmethyl)phenyl]benzamide;hydrochloride has a molecular weight of 382.91 g/mol, XLogP of 3.66, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[3-(tert-butylsulfonylmethyl)phenyl]benzamide;hydrochloride is sourced from PubChem (CID 119945428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).