4-(3-methylsulfanylpropoxy)-3-nitrobenzenesulfonamide

C10H14N2O5S2 — CID 67227511

IUPAC4-(3-methylsulfanylpropoxy)-3-nitrobenzenesulfonamide
SMILESCSCCCOc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C10H14N2O5S2/c1-18-6-2-5-17-10-4-3-8(19(11,15)16)7-9(10)12(13)14/h3-4,7H,2,5-6H2,1H3,(H2,11,15,16)
InChIKeyBGHFRNOOSMEVHY-UHFFFAOYSA-N
MW306.37 g/mol
LogP1.37
Rot. Bonds7

About 4-(3-methylsulfanylpropoxy)-3-nitrobenzenesulfonamide

4-(3-methylsulfanylpropoxy)-3-nitrobenzenesulfonamide (PubChem CID 67227511) has the molecular formula C10H14N2O5S2 and a molecular weight of 306.37 g/mol. Its IUPAC name is 4-(3-methylsulfanylpropoxy)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-(3-methylsulfanylpropoxy)-3-nitrobenzenesulfonamide
PubChem CID67227511
Molecular FormulaC10H14N2O5S2
Molecular Weight306.37 g/mol
Exact Mass306.03
IUPAC Name4-(3-methylsulfanylpropoxy)-3-nitrobenzenesulfonamide
SMILESCSCCCOc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C10H14N2O5S2/c1-18-6-2-5-17-10-4-3-8(19(11,15)16)7-9(10)12(13)14/h3-4,7H,2,5-6H2,1H3,(H2,11,15,16)
InChIKeyBGHFRNOOSMEVHY-UHFFFAOYSA-N
XLogP1.37
TPSA112.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

4-(2-aminoethoxy)-3-nitrobenzenesulfonamide
CID 62347424
[4-(3-methylsulfanylpropoxy)-3-nitrophenyl]methanol
CID 113473745
4-(3-methylsulfanylpropylamino)-3-nitrobenzenesulfonamide
CID 67226820
4-bromo-1-(2-methylsulfanylethoxy)-2-nitrobenzene
CID 103907582
6-(4-methylsulfonyl-2-nitrophenoxy)hexan-1-amine
CID 167530155
4-(2-aminoethoxy)-N,N-dimethyl-3-nitrobenzenesulfonamide
CID 55065259
4-hexadecoxy-3-nitrobenzenesulfonic acid
CID 4137695
4-[(3,4-dichlorophenyl)methoxy]-3-nitrobenzenesulfonamide
CID 52554320
4-(2,6-dichlorophenoxy)-3-nitrobenzenesulfonamide
CID 2798123
3-nitro-4-(piperidin-4-ylmethoxy)benzenesulfonamide
CID 62349516
4-[(4-fluoropiperidin-4-yl)methoxy]-3-nitrobenzenesulfonamide
CID 67126502
4-(4-acetyl-2-nitrophenoxy)-3-nitrobenzenesulfonamide
CID 33381315

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylsulfanylpropoxy)-3-nitrobenzenesulfonamide?
The IUPAC name of 4-(3-methylsulfanylpropoxy)-3-nitrobenzenesulfonamide (CID 67227511) is 4-(3-methylsulfanylpropoxy)-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-(3-methylsulfanylpropoxy)-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-(3-methylsulfanylpropoxy)-3-nitrobenzenesulfonamide is CSCCCOc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-].
What is the InChIKey of 4-(3-methylsulfanylpropoxy)-3-nitrobenzenesulfonamide?
The InChIKey is BGHFRNOOSMEVHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O5S2/c1-18-6-2-5-17-10-4-3-8(19(11,15)16)7-9(10)12(13)14/h3-4,7H,2,5-6H2,1H3,(H2,11,15,16).
What are the key properties of 4-(3-methylsulfanylpropoxy)-3-nitrobenzenesulfonamide?
4-(3-methylsulfanylpropoxy)-3-nitrobenzenesulfonamide has a molecular weight of 306.37 g/mol, XLogP of 1.37, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylsulfanylpropoxy)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 67227511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).