4-(methylamino)-N-(2-methylsulfanylethyl)-3-nitrobenzenesulfonamide

C10H15N3O4S2 — CID 63961223

IUPAC4-(methylamino)-N-(2-methylsulfanylethyl)-3-nitrobenzenesulfonamide
SMILESCNc1ccc(S(=O)(=O)NCCSC)cc1[N+](=O)[O-]
InChIInChI=1S/C10H15N3O4S2/c1-11-9-4-3-8(7-10(9)13(14)15)19(16,17)12-5-6-18-2/h3-4,7,11-12H,5-6H2,1-2H3
InChIKeyVPPOVYPAMULIAF-UHFFFAOYSA-N
MW305.38 g/mol
LogP1.28
Rot. Bonds7

About 4-(methylamino)-N-(2-methylsulfanylethyl)-3-nitrobenzenesulfonamide

4-(methylamino)-N-(2-methylsulfanylethyl)-3-nitrobenzenesulfonamide (PubChem CID 63961223) has the molecular formula C10H15N3O4S2 and a molecular weight of 305.38 g/mol. Its IUPAC name is 4-(methylamino)-N-(2-methylsulfanylethyl)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-(methylamino)-N-(2-methylsulfanylethyl)-3-nitrobenzenesulfonamide
PubChem CID63961223
Molecular FormulaC10H15N3O4S2
Molecular Weight305.38 g/mol
Exact Mass305.05
IUPAC Name4-(methylamino)-N-(2-methylsulfanylethyl)-3-nitrobenzenesulfonamide
SMILESCNc1ccc(S(=O)(=O)NCCSC)cc1[N+](=O)[O-]
InChIInChI=1S/C10H15N3O4S2/c1-11-9-4-3-8(7-10(9)13(14)15)19(16,17)12-5-6-18-2/h3-4,7,11-12H,5-6H2,1-2H3
InChIKeyVPPOVYPAMULIAF-UHFFFAOYSA-N
XLogP1.28
TPSA101.34 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 ≤ 51.28
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

4-(methylamino)-N-(4-methylpentyl)-3-nitrobenzenesulfonamide
CID 63002612
N-ethyl-4-(methylamino)-3-nitrobenzenesulfonamide
CID 62150216
N-[2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]ethyl]acetamide
CID 62147495
N-[2-[ethyl(methyl)amino]ethyl]-4-(methylamino)-3-nitrobenzenesulfonamide
CID 62640031
4-(methylamino)-3-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 62148898
N-methyl-4-(methylamino)-N-(2-methylsulfanylethyl)-3-nitrobenzenesulfonamide
CID 115573675
N-methyl-2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetamide
CID 60630712
N-butyl-4-hydrazinyl-3-nitrobenzenesulfonamide
CID 43142157
N-butyl-4-methyl-3-nitrobenzenesulfonamide
CID 2836737
N-[3-(dimethylamino)propyl]-3-(methylamino)-4-nitrobenzenesulfonamide
CID 82846438
N-(3-methylsulfanylpropyl)-4-methylsulfonyl-2-nitroaniline
CID 63965253
2-(methylamino)-N-(3-methylsulfanylpropyl)-4-nitrobenzenesulfonamide
CID 63962710

Frequently Asked Questions

What is the IUPAC name of 4-(methylamino)-N-(2-methylsulfanylethyl)-3-nitrobenzenesulfonamide?
The IUPAC name of 4-(methylamino)-N-(2-methylsulfanylethyl)-3-nitrobenzenesulfonamide (CID 63961223) is 4-(methylamino)-N-(2-methylsulfanylethyl)-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-(methylamino)-N-(2-methylsulfanylethyl)-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-(methylamino)-N-(2-methylsulfanylethyl)-3-nitrobenzenesulfonamide is CNc1ccc(S(=O)(=O)NCCSC)cc1[N+](=O)[O-].
What is the InChIKey of 4-(methylamino)-N-(2-methylsulfanylethyl)-3-nitrobenzenesulfonamide?
The InChIKey is VPPOVYPAMULIAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O4S2/c1-11-9-4-3-8(7-10(9)13(14)15)19(16,17)12-5-6-18-2/h3-4,7,11-12H,5-6H2,1-2H3.
What are the key properties of 4-(methylamino)-N-(2-methylsulfanylethyl)-3-nitrobenzenesulfonamide?
4-(methylamino)-N-(2-methylsulfanylethyl)-3-nitrobenzenesulfonamide has a molecular weight of 305.38 g/mol, XLogP of 1.28, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylamino)-N-(2-methylsulfanylethyl)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 63961223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).