N-(3-amino-2,2-dimethylpropyl)-N-methyl-5-nitro-2-phenylsulfanylbenzamide;hydrochloride

C19H24ClN3O3S — CID 119656848

IUPACN-(3-amino-2,2-dimethylpropyl)-N-methyl-5-nitro-2-phenylsulfanylbenzamide;hydrochloride
SMILESCN(CC(C)(C)CN)C(=O)c1cc([N+](=O)[O-])ccc1Sc1ccccc1.Cl
InChIInChI=1S/C19H23N3O3S.ClH/c1-19(2,12-20)13-21(3)18(23)16-11-14(22(24)25)9-10-17(16)26-15-7-5-4-6-8-15;/h4-11H,12-13,20H2,1-3H3;1H
InChIKeyICGPEGIDOKTDAC-UHFFFAOYSA-N
MW409.94 g/mol
LogP4.22
Rot. Bonds7

About N-(3-amino-2,2-dimethylpropyl)-N-methyl-5-nitro-2-phenylsulfanylbenzamide;hydrochloride

N-(3-amino-2,2-dimethylpropyl)-N-methyl-5-nitro-2-phenylsulfanylbenzamide;hydrochloride (PubChem CID 119656848) has the molecular formula C19H24ClN3O3S and a molecular weight of 409.94 g/mol. Its IUPAC name is N-(3-amino-2,2-dimethylpropyl)-N-methyl-5-nitro-2-phenylsulfanylbenzamide;hydrochloride.

Molecular Properties

Compound NameN-(3-amino-2,2-dimethylpropyl)-N-methyl-5-nitro-2-phenylsulfanylbenzamide;hydrochloride
PubChem CID119656848
Molecular FormulaC19H24ClN3O3S
Molecular Weight409.94 g/mol
Exact Mass409.12
IUPAC NameN-(3-amino-2,2-dimethylpropyl)-N-methyl-5-nitro-2-phenylsulfanylbenzamide;hydrochloride
SMILESCN(CC(C)(C)CN)C(=O)c1cc([N+](=O)[O-])ccc1Sc1ccccc1.Cl
InChIInChI=1S/C19H23N3O3S.ClH/c1-19(2,12-20)13-21(3)18(23)16-11-14(22(24)25)9-10-17(16)26-15-7-5-4-6-8-15;/h4-11H,12-13,20H2,1-3H3;1H
InChIKeyICGPEGIDOKTDAC-UHFFFAOYSA-N
XLogP4.22
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.94
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3-amino-2,2-dimethylpropyl)-N,2-dimethyl-5-nitropyridine-3-carboxamide;hydrochloride
CID 119655604
N-(3-amino-2,2-dimethylpropyl)-4-chloro-N-methyl-2-nitrobenzamide;hydrochloride
CID 119653102
N-(3-amino-2,2-dimethylpropyl)-2-(2-bromo-4-nitrophenyl)-N-methylacetamide;hydrochloride
CID 119654188
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-nitro-2-phenylsulfanylphenyl)methanone
CID 120806877
N-(3-amino-2,2-dimethylpropyl)-N-methyl-2-propan-2-ylsulfanylbenzamide
CID 119655514
N-(3-amino-2,2-dimethylpropyl)-N,2-dimethylbenzamide
CID 79652872
N,N-dimethyl-5-nitro-2-propylsulfanylbenzamide
CID 84599436
N-(2-hydroxy-2-methylpropyl)-2-methoxy-N-methyl-5-nitrobenzamide
CID 79290778
(3-aminopiperidin-1-yl)-(5-nitro-2-phenylsulfanylphenyl)methanone;hydrochloride
CID 119381599
2-(4-bromophenyl)sulfanyl-5-nitrobenzoic acid
CID 139195799
(3S,4S)-4-methyl-1-(5-nitro-2-phenylsulfanylbenzoyl)pyrrolidine-3-carboxylic acid
CID 122112644
2-(2-fluorophenyl)sulfanyl-N-methyl-5-nitro-N-(pyridin-3-ylmethyl)benzamide
CID 78832215

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2,2-dimethylpropyl)-N-methyl-5-nitro-2-phenylsulfanylbenzamide;hydrochloride?
The IUPAC name of N-(3-amino-2,2-dimethylpropyl)-N-methyl-5-nitro-2-phenylsulfanylbenzamide;hydrochloride (CID 119656848) is N-(3-amino-2,2-dimethylpropyl)-N-methyl-5-nitro-2-phenylsulfanylbenzamide;hydrochloride.
What is the SMILES notation for N-(3-amino-2,2-dimethylpropyl)-N-methyl-5-nitro-2-phenylsulfanylbenzamide;hydrochloride?
The canonical SMILES for N-(3-amino-2,2-dimethylpropyl)-N-methyl-5-nitro-2-phenylsulfanylbenzamide;hydrochloride is CN(CC(C)(C)CN)C(=O)c1cc([N+](=O)[O-])ccc1Sc1ccccc1.Cl.
What is the InChIKey of N-(3-amino-2,2-dimethylpropyl)-N-methyl-5-nitro-2-phenylsulfanylbenzamide;hydrochloride?
The InChIKey is ICGPEGIDOKTDAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3S.ClH/c1-19(2,12-20)13-21(3)18(23)16-11-14(22(24)25)9-10-17(16)26-15-7-5-4-6-8-15;/h4-11H,12-13,20H2,1-3H3;1H.
What are the key properties of N-(3-amino-2,2-dimethylpropyl)-N-methyl-5-nitro-2-phenylsulfanylbenzamide;hydrochloride?
N-(3-amino-2,2-dimethylpropyl)-N-methyl-5-nitro-2-phenylsulfanylbenzamide;hydrochloride has a molecular weight of 409.94 g/mol, XLogP of 4.22, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-2,2-dimethylpropyl)-N-methyl-5-nitro-2-phenylsulfanylbenzamide;hydrochloride is sourced from PubChem (CID 119656848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).