2-methyl-3-nitro-N-[2-(propan-2-ylamino)ethyl]benzenesulfonamide

C12H19N3O4S — CID 62664964

IUPAC2-methyl-3-nitro-N-[2-(propan-2-ylamino)ethyl]benzenesulfonamide
SMILESCc1c([N+](=O)[O-])cccc1S(=O)(=O)NCCNC(C)C
InChIInChI=1S/C12H19N3O4S/c1-9(2)13-7-8-14-20(18,19)12-6-4-5-11(10(12)3)15(16)17/h4-6,9,13-14H,7-8H2,1-3H3
InChIKeyFOYTWPURODMDGV-UHFFFAOYSA-N
MW301.37 g/mol
LogP1.18
Rot. Bonds7

About 2-methyl-3-nitro-N-[2-(propan-2-ylamino)ethyl]benzenesulfonamide

2-methyl-3-nitro-N-[2-(propan-2-ylamino)ethyl]benzenesulfonamide (PubChem CID 62664964) has the molecular formula C12H19N3O4S and a molecular weight of 301.37 g/mol. Its IUPAC name is 2-methyl-3-nitro-N-[2-(propan-2-ylamino)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name2-methyl-3-nitro-N-[2-(propan-2-ylamino)ethyl]benzenesulfonamide
PubChem CID62664964
Molecular FormulaC12H19N3O4S
Molecular Weight301.37 g/mol
Exact Mass301.11
IUPAC Name2-methyl-3-nitro-N-[2-(propan-2-ylamino)ethyl]benzenesulfonamide
SMILESCc1c([N+](=O)[O-])cccc1S(=O)(=O)NCCNC(C)C
InChIInChI=1S/C12H19N3O4S/c1-9(2)13-7-8-14-20(18,19)12-6-4-5-11(10(12)3)15(16)17/h4-6,9,13-14H,7-8H2,1-3H3
InChIKeyFOYTWPURODMDGV-UHFFFAOYSA-N
XLogP1.18
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(2-iodoethyl)-2-methyl-3-nitrobenzenesulfonamide
CID 106442109
N-(2-aminoethyl)-2-methyl-3-nitrobenzenesulfonamide;hydrochloride
CID 119960164
N-[(2R)-2-(ethylamino)propyl]-2-methyl-3-nitrobenzenesulfonamide
CID 120664804
N-[2-(cyclopropylamino)ethyl]-2-methyl-3-nitrobenzenesulfonamide
CID 62664979
N-(5-hydroxy-4-methylpentyl)-2-methyl-3-nitrobenzenesulfonamide
CID 103858939
2-methyl-3-nitro-N-[(E)-pent-3-enyl]benzenesulfonamide
CID 115628675
4-chloro-2-nitro-N-[2-(propan-2-ylamino)ethyl]benzenesulfonamide
CID 62665331
2-methyl-3-nitro-N-(2-phenoxyethyl)benzenesulfonamide
CID 35609002
N-(3-hydroxy-2,2-dimethylpropyl)-2-methyl-3-nitrobenzenesulfonamide
CID 115363056
2-methyl-N-(2-methylprop-2-enyl)-3-nitrobenzenesulfonamide
CID 114616445
N-[(2S)-2-ethyl-4-hydroxybutyl]-2-methyl-3-nitrobenzenesulfonamide
CID 96538006
2-methyl-N-[2-methyl-2-(1-phenylethylamino)propyl]-3-nitrobenzenesulfonamide
CID 56541434

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-nitro-N-[2-(propan-2-ylamino)ethyl]benzenesulfonamide?
The IUPAC name of 2-methyl-3-nitro-N-[2-(propan-2-ylamino)ethyl]benzenesulfonamide (CID 62664964) is 2-methyl-3-nitro-N-[2-(propan-2-ylamino)ethyl]benzenesulfonamide.
What is the SMILES notation for 2-methyl-3-nitro-N-[2-(propan-2-ylamino)ethyl]benzenesulfonamide?
The canonical SMILES for 2-methyl-3-nitro-N-[2-(propan-2-ylamino)ethyl]benzenesulfonamide is Cc1c([N+](=O)[O-])cccc1S(=O)(=O)NCCNC(C)C.
What is the InChIKey of 2-methyl-3-nitro-N-[2-(propan-2-ylamino)ethyl]benzenesulfonamide?
The InChIKey is FOYTWPURODMDGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4S/c1-9(2)13-7-8-14-20(18,19)12-6-4-5-11(10(12)3)15(16)17/h4-6,9,13-14H,7-8H2,1-3H3.
What are the key properties of 2-methyl-3-nitro-N-[2-(propan-2-ylamino)ethyl]benzenesulfonamide?
2-methyl-3-nitro-N-[2-(propan-2-ylamino)ethyl]benzenesulfonamide has a molecular weight of 301.37 g/mol, XLogP of 1.18, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-nitro-N-[2-(propan-2-ylamino)ethyl]benzenesulfonamide is sourced from PubChem (CID 62664964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).