N-but-2-ynyl-2-(4-chloro-2-nitrophenyl)sulfanylacetamide

C12H11ClN2O3S — CID 75520770

IUPACN-but-2-ynyl-2-(4-chloro-2-nitrophenyl)sulfanylacetamide
SMILESCC#CCNC(=O)CSc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C12H11ClN2O3S/c1-2-3-6-14-12(16)8-19-11-5-4-9(13)7-10(11)15(17)18/h4-5,7H,6,8H2,1H3,(H,14,16)
InChIKeyIHRXRTGVPHUAPK-UHFFFAOYSA-N
MW298.75 g/mol
LogP2.48
Rot. Bonds5

About N-but-2-ynyl-2-(4-chloro-2-nitrophenyl)sulfanylacetamide

N-but-2-ynyl-2-(4-chloro-2-nitrophenyl)sulfanylacetamide (PubChem CID 75520770) has the molecular formula C12H11ClN2O3S and a molecular weight of 298.75 g/mol. Its IUPAC name is N-but-2-ynyl-2-(4-chloro-2-nitrophenyl)sulfanylacetamide.

Molecular Properties

Compound NameN-but-2-ynyl-2-(4-chloro-2-nitrophenyl)sulfanylacetamide
PubChem CID75520770
Molecular FormulaC12H11ClN2O3S
Molecular Weight298.75 g/mol
Exact Mass298.02
IUPAC NameN-but-2-ynyl-2-(4-chloro-2-nitrophenyl)sulfanylacetamide
SMILESCC#CCNC(=O)CSc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C12H11ClN2O3S/c1-2-3-6-14-12(16)8-19-11-5-4-9(13)7-10(11)15(17)18/h4-5,7H,6,8H2,1H3,(H,14,16)
InChIKeyIHRXRTGVPHUAPK-UHFFFAOYSA-N
XLogP2.48
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.75
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-[[2-(4-chloro-2-nitrophenyl)sulfanylacetyl]amino]pentanoic acid
CID 120534752
2-(4-chloro-2-nitrophenyl)sulfanyl-N-(1-methylpyrazol-3-yl)acetamide
CID 75476896
4-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 26894141
N-ethyl-2-(4-formyl-2-nitrophenyl)sulfanylacetamide
CID 114234644
4-[2-(2-aminoethylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide;hydrochloride
CID 119382164
methyl 5-[(4-chloro-2-nitrophenyl)sulfanylmethyl]furan-2-carboxylate
CID 8009783
4-[2-[[2-(tert-butylamino)-2-oxoethyl]amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 26456976
4-[2-[2-(ethylamino)ethylamino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 119504819
4-(2-hydrazinyl-2-oxoethyl)sulfanyl-3-nitrobenzenesulfonamide
CID 5092729
1-[2-(4-chloro-2-nitrophenyl)sulfanylacetyl]-5-methylpiperidine-3-carboxylic acid
CID 122117139
4-[2-(3-carbamoyl-4-chloroanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 30806223
2-(2-amino-5-chlorophenyl)sulfanyl-N-prop-2-ynylacetamide
CID 79527889

Frequently Asked Questions

What is the IUPAC name of N-but-2-ynyl-2-(4-chloro-2-nitrophenyl)sulfanylacetamide?
The IUPAC name of N-but-2-ynyl-2-(4-chloro-2-nitrophenyl)sulfanylacetamide (CID 75520770) is N-but-2-ynyl-2-(4-chloro-2-nitrophenyl)sulfanylacetamide.
What is the SMILES notation for N-but-2-ynyl-2-(4-chloro-2-nitrophenyl)sulfanylacetamide?
The canonical SMILES for N-but-2-ynyl-2-(4-chloro-2-nitrophenyl)sulfanylacetamide is CC#CCNC(=O)CSc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of N-but-2-ynyl-2-(4-chloro-2-nitrophenyl)sulfanylacetamide?
The InChIKey is IHRXRTGVPHUAPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O3S/c1-2-3-6-14-12(16)8-19-11-5-4-9(13)7-10(11)15(17)18/h4-5,7H,6,8H2,1H3,(H,14,16).
What are the key properties of N-but-2-ynyl-2-(4-chloro-2-nitrophenyl)sulfanylacetamide?
N-but-2-ynyl-2-(4-chloro-2-nitrophenyl)sulfanylacetamide has a molecular weight of 298.75 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-2-ynyl-2-(4-chloro-2-nitrophenyl)sulfanylacetamide is sourced from PubChem (CID 75520770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).