2-[4-(methylcarbamoyl)-2-nitrophenyl]sulfanylethanesulfonyl chloride

C10H11ClN2O5S2 — CID 82999678

IUPAC2-[4-(methylcarbamoyl)-2-nitrophenyl]sulfanylethanesulfonyl chloride
SMILESCNC(=O)c1ccc(SCCS(=O)(=O)Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C10H11ClN2O5S2/c1-12-10(14)7-2-3-9(8(6-7)13(15)16)19-4-5-20(11,17)18/h2-3,6H,4-5H2,1H3,(H,12,14)
InChIKeyBFYAXVCHAMNXPW-UHFFFAOYSA-N
MW338.79 g/mol
LogP1.62
Rot. Bonds6

About 2-[4-(methylcarbamoyl)-2-nitrophenyl]sulfanylethanesulfonyl chloride

2-[4-(methylcarbamoyl)-2-nitrophenyl]sulfanylethanesulfonyl chloride (PubChem CID 82999678) has the molecular formula C10H11ClN2O5S2 and a molecular weight of 338.79 g/mol. Its IUPAC name is 2-[4-(methylcarbamoyl)-2-nitrophenyl]sulfanylethanesulfonyl chloride.

Molecular Properties

Compound Name2-[4-(methylcarbamoyl)-2-nitrophenyl]sulfanylethanesulfonyl chloride
PubChem CID82999678
Molecular FormulaC10H11ClN2O5S2
Molecular Weight338.79 g/mol
Exact Mass337.98
IUPAC Name2-[4-(methylcarbamoyl)-2-nitrophenyl]sulfanylethanesulfonyl chloride
SMILESCNC(=O)c1ccc(SCCS(=O)(=O)Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C10H11ClN2O5S2/c1-12-10(14)7-2-3-9(8(6-7)13(15)16)19-4-5-20(11,17)18/h2-3,6H,4-5H2,1H3,(H,12,14)
InChIKeyBFYAXVCHAMNXPW-UHFFFAOYSA-N
XLogP1.62
TPSA106.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.79
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-methyl-4-(methylsulfanylmethyl)-3-nitrobenzamide
CID 58667772
N',N'-dimethyl-4-(3-methylbutylsulfanyl)-3-nitrobenzohydrazide
CID 9179517
N-[2-(methylamino)propyl]-4-(3-methylbutylsulfanyl)-3-nitrobenzamide
CID 120829692
4-(2-chloroethylsulfanyl)-3-nitrobenzoic acid
CID 67241677
4-(bromomethyl)-N-methyl-3-nitrobenzamide;methanamine
CID 158640072
[4-(2-methylsulfanylethylsulfanyl)-3-nitrophenyl]-phenylmethanone
CID 3572621
N-[(2S)-1-aminopropan-2-yl]-4-(3-methylbutylsulfanyl)-3-nitrobenzamide
CID 120506655
N-(2-aminoethyl)-4-(3-methylbutylsulfanyl)-3-nitrobenzamide
CID 119383540
N-methyl-4-(3-methylbutylamino)-3-nitrobenzamide
CID 47370288
3-nitro-4-pentylsulfanylbenzoic acid
CID 70306198
N-methyl-4-(1-methylsulfanylpropan-2-ylamino)-3-nitrobenzamide
CID 115637675
N-methyl-4-(2-methylsulfanylpropylamino)-3-nitrobenzamide
CID 115756077

Frequently Asked Questions

What is the IUPAC name of 2-[4-(methylcarbamoyl)-2-nitrophenyl]sulfanylethanesulfonyl chloride?
The IUPAC name of 2-[4-(methylcarbamoyl)-2-nitrophenyl]sulfanylethanesulfonyl chloride (CID 82999678) is 2-[4-(methylcarbamoyl)-2-nitrophenyl]sulfanylethanesulfonyl chloride.
What is the SMILES notation for 2-[4-(methylcarbamoyl)-2-nitrophenyl]sulfanylethanesulfonyl chloride?
The canonical SMILES for 2-[4-(methylcarbamoyl)-2-nitrophenyl]sulfanylethanesulfonyl chloride is CNC(=O)c1ccc(SCCS(=O)(=O)Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[4-(methylcarbamoyl)-2-nitrophenyl]sulfanylethanesulfonyl chloride?
The InChIKey is BFYAXVCHAMNXPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN2O5S2/c1-12-10(14)7-2-3-9(8(6-7)13(15)16)19-4-5-20(11,17)18/h2-3,6H,4-5H2,1H3,(H,12,14).
What are the key properties of 2-[4-(methylcarbamoyl)-2-nitrophenyl]sulfanylethanesulfonyl chloride?
2-[4-(methylcarbamoyl)-2-nitrophenyl]sulfanylethanesulfonyl chloride has a molecular weight of 338.79 g/mol, XLogP of 1.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(methylcarbamoyl)-2-nitrophenyl]sulfanylethanesulfonyl chloride is sourced from PubChem (CID 82999678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).