N-(3-amino-2-methylpropyl)-3-benzylsulfonylbenzamide

C18H22N2O3S — CID 119997939

IUPACN-(3-amino-2-methylpropyl)-3-benzylsulfonylbenzamide
SMILESCC(CN)CNC(=O)c1cccc(S(=O)(=O)Cc2ccccc2)c1
InChIInChI=1S/C18H22N2O3S/c1-14(11-19)12-20-18(21)16-8-5-9-17(10-16)24(22,23)13-15-6-3-2-4-7-15/h2-10,14H,11-13,19H2,1H3,(H,20,21)
InChIKeyWMIWLDDLKVVBMB-UHFFFAOYSA-N
MW346.45 g/mol
LogP1.99
Rot. Bonds7

About N-(3-amino-2-methylpropyl)-3-benzylsulfonylbenzamide

N-(3-amino-2-methylpropyl)-3-benzylsulfonylbenzamide (PubChem CID 119997939) has the molecular formula C18H22N2O3S and a molecular weight of 346.45 g/mol. Its IUPAC name is N-(3-amino-2-methylpropyl)-3-benzylsulfonylbenzamide.

Molecular Properties

Compound NameN-(3-amino-2-methylpropyl)-3-benzylsulfonylbenzamide
PubChem CID119997939
Molecular FormulaC18H22N2O3S
Molecular Weight346.45 g/mol
Exact Mass346.14
IUPAC NameN-(3-amino-2-methylpropyl)-3-benzylsulfonylbenzamide
SMILESCC(CN)CNC(=O)c1cccc(S(=O)(=O)Cc2ccccc2)c1
InChIInChI=1S/C18H22N2O3S/c1-14(11-19)12-20-18(21)16-8-5-9-17(10-16)24(22,23)13-15-6-3-2-4-7-15/h2-10,14H,11-13,19H2,1H3,(H,20,21)
InChIKeyWMIWLDDLKVVBMB-UHFFFAOYSA-N
XLogP1.99
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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N-(3-amino-2-methylpropyl)-3-(pyrrolidin-1-ylmethyl)benzamide
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3-(benzenesulfonylmethyl)-N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]benzamide
CID 55786930
N-[2-(benzenesulfonyl)ethyl]-3-(benzenesulfonylmethyl)benzamide
CID 55844593
N-(3-methoxy-2-methylpropyl)-3-sulfamoylbenzamide
CID 48630521
N-(4-aminocyclohexyl)-3-benzylsulfonylbenzamide
CID 119476656
N-(2-bromopropyl)-3-methylsulfonylbenzamide
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3-methylsulfonyl-N-(2-phenylpropyl)benzamide
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CID 119446967

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2-methylpropyl)-3-benzylsulfonylbenzamide?
The IUPAC name of N-(3-amino-2-methylpropyl)-3-benzylsulfonylbenzamide (CID 119997939) is N-(3-amino-2-methylpropyl)-3-benzylsulfonylbenzamide.
What is the SMILES notation for N-(3-amino-2-methylpropyl)-3-benzylsulfonylbenzamide?
The canonical SMILES for N-(3-amino-2-methylpropyl)-3-benzylsulfonylbenzamide is CC(CN)CNC(=O)c1cccc(S(=O)(=O)Cc2ccccc2)c1.
What is the InChIKey of N-(3-amino-2-methylpropyl)-3-benzylsulfonylbenzamide?
The InChIKey is WMIWLDDLKVVBMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3S/c1-14(11-19)12-20-18(21)16-8-5-9-17(10-16)24(22,23)13-15-6-3-2-4-7-15/h2-10,14H,11-13,19H2,1H3,(H,20,21).
What are the key properties of N-(3-amino-2-methylpropyl)-3-benzylsulfonylbenzamide?
N-(3-amino-2-methylpropyl)-3-benzylsulfonylbenzamide has a molecular weight of 346.45 g/mol, XLogP of 1.99, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-2-methylpropyl)-3-benzylsulfonylbenzamide is sourced from PubChem (CID 119997939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).