N-ethyl-4-nitro-3-(2-prop-2-ynylsulfanylethylamino)benzamide

C14H17N3O3S — CID 106430353

IUPACN-ethyl-4-nitro-3-(2-prop-2-ynylsulfanylethylamino)benzamide
SMILESC#CCSCCNc1cc(C(=O)NCC)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H17N3O3S/c1-3-8-21-9-7-16-12-10-11(14(18)15-4-2)5-6-13(12)17(19)20/h1,5-6,10,16H,4,7-9H2,2H3,(H,15,18)
InChIKeyRVDMSZNAPIUQFQ-UHFFFAOYSA-N
MW307.38 g/mol
LogP2.12
Rot. Bonds8

About N-ethyl-4-nitro-3-(2-prop-2-ynylsulfanylethylamino)benzamide

N-ethyl-4-nitro-3-(2-prop-2-ynylsulfanylethylamino)benzamide (PubChem CID 106430353) has the molecular formula C14H17N3O3S and a molecular weight of 307.38 g/mol. Its IUPAC name is N-ethyl-4-nitro-3-(2-prop-2-ynylsulfanylethylamino)benzamide.

Molecular Properties

Compound NameN-ethyl-4-nitro-3-(2-prop-2-ynylsulfanylethylamino)benzamide
PubChem CID106430353
Molecular FormulaC14H17N3O3S
Molecular Weight307.38 g/mol
Exact Mass307.10
IUPAC NameN-ethyl-4-nitro-3-(2-prop-2-ynylsulfanylethylamino)benzamide
SMILESC#CCSCCNc1cc(C(=O)NCC)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H17N3O3S/c1-3-8-21-9-7-16-12-10-11(14(18)15-4-2)5-6-13(12)17(19)20/h1,5-6,10,16H,4,7-9H2,2H3,(H,15,18)
InChIKeyRVDMSZNAPIUQFQ-UHFFFAOYSA-N
XLogP2.12
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 52.12
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-nitro-3-(2-prop-2-ynylsulfanylethylamino)benzoic acid
CID 114187767
N-ethyl-4-nitro-3-[2-(propylamino)ethylamino]benzamide
CID 82990107
N-ethyl-3-[2-(methylamino)ethylamino]-4-nitrobenzamide
CID 82988821
3-chloro-4-nitro-N-(2-prop-2-ynylsulfanylethyl)benzamide
CID 104864823
5-fluoro-2-nitro-N-(2-prop-2-ynylsulfanylethyl)aniline
CID 107302333
3-(2-ethoxyethylamino)-N-ethyl-4-nitrobenzamide
CID 82988884
N-ethyl-3-(3-hydroxybutylamino)-4-nitrobenzamide
CID 82988616
N-ethyl-3-(methylamino)-4-nitrobenzamide
CID 62683031
N-methyl-4-nitro-3-(pent-4-ynylamino)benzamide
CID 106222503
3-(1,3-dihydroxypropan-2-ylamino)-N-ethyl-4-nitrobenzamide
CID 82988820
4-acetyl-2-(2-prop-2-ynylsulfanylethylamino)benzonitrile
CID 133458425
3-(but-3-ynylamino)-N,N-dimethyl-4-nitrobenzamide
CID 82988689

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-nitro-3-(2-prop-2-ynylsulfanylethylamino)benzamide?
The IUPAC name of N-ethyl-4-nitro-3-(2-prop-2-ynylsulfanylethylamino)benzamide (CID 106430353) is N-ethyl-4-nitro-3-(2-prop-2-ynylsulfanylethylamino)benzamide.
What is the SMILES notation for N-ethyl-4-nitro-3-(2-prop-2-ynylsulfanylethylamino)benzamide?
The canonical SMILES for N-ethyl-4-nitro-3-(2-prop-2-ynylsulfanylethylamino)benzamide is C#CCSCCNc1cc(C(=O)NCC)ccc1[N+](=O)[O-].
What is the InChIKey of N-ethyl-4-nitro-3-(2-prop-2-ynylsulfanylethylamino)benzamide?
The InChIKey is RVDMSZNAPIUQFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3S/c1-3-8-21-9-7-16-12-10-11(14(18)15-4-2)5-6-13(12)17(19)20/h1,5-6,10,16H,4,7-9H2,2H3,(H,15,18).
What are the key properties of N-ethyl-4-nitro-3-(2-prop-2-ynylsulfanylethylamino)benzamide?
N-ethyl-4-nitro-3-(2-prop-2-ynylsulfanylethylamino)benzamide has a molecular weight of 307.38 g/mol, XLogP of 2.12, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-nitro-3-(2-prop-2-ynylsulfanylethylamino)benzamide is sourced from PubChem (CID 106430353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).