2-(butylamino)-N-[4-(4-nitrophenyl)sulfanylphenyl]acetamide;hydrochloride

C18H22ClN3O3S — CID 139650784

IUPAC2-(butylamino)-N-[4-(4-nitrophenyl)sulfanylphenyl]acetamide;hydrochloride
SMILESCCCCNCC(=O)Nc1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1.Cl
InChIInChI=1S/C18H21N3O3S.ClH/c1-2-3-12-19-13-18(22)20-14-4-8-16(9-5-14)25-17-10-6-15(7-11-17)21(23)24;/h4-11,19H,2-3,12-13H2,1H3,(H,20,22);1H
InChIKeyFUWKXZKBPBQWBV-UHFFFAOYSA-N
MW395.91 g/mol
LogP4.50
Rot. Bonds9

About 2-(butylamino)-N-[4-(4-nitrophenyl)sulfanylphenyl]acetamide;hydrochloride

2-(butylamino)-N-[4-(4-nitrophenyl)sulfanylphenyl]acetamide;hydrochloride (PubChem CID 139650784) has the molecular formula C18H22ClN3O3S and a molecular weight of 395.91 g/mol. Its IUPAC name is 2-(butylamino)-N-[4-(4-nitrophenyl)sulfanylphenyl]acetamide;hydrochloride.

Molecular Properties

Compound Name2-(butylamino)-N-[4-(4-nitrophenyl)sulfanylphenyl]acetamide;hydrochloride
PubChem CID139650784
Molecular FormulaC18H22ClN3O3S
Molecular Weight395.91 g/mol
Exact Mass395.11
IUPAC Name2-(butylamino)-N-[4-(4-nitrophenyl)sulfanylphenyl]acetamide;hydrochloride
SMILESCCCCNCC(=O)Nc1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1.Cl
InChIInChI=1S/C18H21N3O3S.ClH/c1-2-3-12-19-13-18(22)20-14-4-8-16(9-5-14)25-17-10-6-15(7-11-17)21(23)24;/h4-11,19H,2-3,12-13H2,1H3,(H,20,22);1H
InChIKeyFUWKXZKBPBQWBV-UHFFFAOYSA-N
XLogP4.50
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.91
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(4-nitroanilino)propylamino]-N-(4-nitrophenyl)acetamide
CID 3610895
4-[[2-(4-nitroanilino)-2-oxoethyl]amino]butanoic acid
CID 43473746
N-[4-(4-nitrophenyl)sulfanylphenyl]-2-phenylsulfanylacetamide
CID 1317844
N-(4-nitrophenyl)hexadecanamide
CID 14087849
N-(4-nitrophenyl)tridecanamide
CID 86103066
2-(butylamino)-N-(4-ethylphenyl)acetamide
CID 108993075
N-[4-[[2-(4-nitrophenyl)sulfanylacetyl]amino]phenyl]propanamide
CID 55788390
N-(4-butylphenyl)-2-(4-nitroanilino)acetamide
CID 9082113
N-(4-methylphenyl)-2-(pentylamino)acetamide
CID 28569144
N-(4-nitrophenyl)icosa-5,8,11,14-tetraenamide
CID 53394071
N-(4-methylphenyl)-2-[2-(4-nitroanilino)-2-oxoethyl]sulfanylacetamide
CID 55363585
2-(butylamino)-N-(3,4-dimethylphenyl)acetamide
CID 54815382

Frequently Asked Questions

What is the IUPAC name of 2-(butylamino)-N-[4-(4-nitrophenyl)sulfanylphenyl]acetamide;hydrochloride?
The IUPAC name of 2-(butylamino)-N-[4-(4-nitrophenyl)sulfanylphenyl]acetamide;hydrochloride (CID 139650784) is 2-(butylamino)-N-[4-(4-nitrophenyl)sulfanylphenyl]acetamide;hydrochloride.
What is the SMILES notation for 2-(butylamino)-N-[4-(4-nitrophenyl)sulfanylphenyl]acetamide;hydrochloride?
The canonical SMILES for 2-(butylamino)-N-[4-(4-nitrophenyl)sulfanylphenyl]acetamide;hydrochloride is CCCCNCC(=O)Nc1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1.Cl.
What is the InChIKey of 2-(butylamino)-N-[4-(4-nitrophenyl)sulfanylphenyl]acetamide;hydrochloride?
The InChIKey is FUWKXZKBPBQWBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3S.ClH/c1-2-3-12-19-13-18(22)20-14-4-8-16(9-5-14)25-17-10-6-15(7-11-17)21(23)24;/h4-11,19H,2-3,12-13H2,1H3,(H,20,22);1H.
What are the key properties of 2-(butylamino)-N-[4-(4-nitrophenyl)sulfanylphenyl]acetamide;hydrochloride?
2-(butylamino)-N-[4-(4-nitrophenyl)sulfanylphenyl]acetamide;hydrochloride has a molecular weight of 395.91 g/mol, XLogP of 4.50, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylamino)-N-[4-(4-nitrophenyl)sulfanylphenyl]acetamide;hydrochloride is sourced from PubChem (CID 139650784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).