4-(3-methylsulfanylpropylamino)-3-nitrobenzenesulfonamide

C10H15N3O4S2 — CID 67226820

IUPAC4-(3-methylsulfanylpropylamino)-3-nitrobenzenesulfonamide
SMILESCSCCCNc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C10H15N3O4S2/c1-18-6-2-5-12-9-4-3-8(19(11,16)17)7-10(9)13(14)15/h3-4,7,12H,2,5-6H2,1H3,(H2,11,16,17)
InChIKeyASQNHPLZGRFEHO-UHFFFAOYSA-N
MW305.38 g/mol
LogP1.41
Rot. Bonds7

About 4-(3-methylsulfanylpropylamino)-3-nitrobenzenesulfonamide

4-(3-methylsulfanylpropylamino)-3-nitrobenzenesulfonamide (PubChem CID 67226820) has the molecular formula C10H15N3O4S2 and a molecular weight of 305.38 g/mol. Its IUPAC name is 4-(3-methylsulfanylpropylamino)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-(3-methylsulfanylpropylamino)-3-nitrobenzenesulfonamide
PubChem CID67226820
Molecular FormulaC10H15N3O4S2
Molecular Weight305.38 g/mol
Exact Mass305.05
IUPAC Name4-(3-methylsulfanylpropylamino)-3-nitrobenzenesulfonamide
SMILESCSCCCNc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C10H15N3O4S2/c1-18-6-2-5-12-9-4-3-8(19(11,16)17)7-10(9)13(14)15/h3-4,7,12H,2,5-6H2,1H3,(H2,11,16,17)
InChIKeyASQNHPLZGRFEHO-UHFFFAOYSA-N
XLogP1.41
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 51.41
H-Bond Donors ≤ 52
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

N-(3-methylsulfanylpropyl)-4-methylsulfonyl-2-nitroaniline
CID 63965253
4-(2-aminoethylamino)-3-nitrobenzenesulfonamide;hydrochloride
CID 155669962
4-(3-methylbutylamino)-3-nitrobenzenesulfonamide
CID 26471070
3-amino-4-(4-methylsulfanylbutylamino)benzenesulfonamide
CID 113487240
4-chloro-3-(3-methylsulfanylpropylamino)benzenesulfonamide
CID 43745778
N-(4-methylsulfanylbutyl)-2,4-dinitroaniline
CID 115637405
4-iodo-N-(4-methylsulfanylbutyl)-2-nitroaniline
CID 115637372
3-nitro-4-[3-(2-oxopyrrolidin-1-yl)propylamino]benzenesulfonamide
CID 4841098
4-(3-methylsulfanylpropoxy)-3-nitrobenzenesulfonamide
CID 67227511
4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propylamino]-3-nitrobenzenesulfonamide
CID 133347499
N'-(4-methylsulfonyl-2-nitrophenyl)butane-1,4-diamine
CID 60894165
4-[2-(4-fluorophenyl)ethylamino]-3-nitrobenzenesulfonamide
CID 9311159

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylsulfanylpropylamino)-3-nitrobenzenesulfonamide?
The IUPAC name of 4-(3-methylsulfanylpropylamino)-3-nitrobenzenesulfonamide (CID 67226820) is 4-(3-methylsulfanylpropylamino)-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-(3-methylsulfanylpropylamino)-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-(3-methylsulfanylpropylamino)-3-nitrobenzenesulfonamide is CSCCCNc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-].
What is the InChIKey of 4-(3-methylsulfanylpropylamino)-3-nitrobenzenesulfonamide?
The InChIKey is ASQNHPLZGRFEHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O4S2/c1-18-6-2-5-12-9-4-3-8(19(11,16)17)7-10(9)13(14)15/h3-4,7,12H,2,5-6H2,1H3,(H2,11,16,17).
What are the key properties of 4-(3-methylsulfanylpropylamino)-3-nitrobenzenesulfonamide?
4-(3-methylsulfanylpropylamino)-3-nitrobenzenesulfonamide has a molecular weight of 305.38 g/mol, XLogP of 1.41, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylsulfanylpropylamino)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 67226820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).