N-[3-(ethylsulfonylamino)propyl]-2-methyl-5-nitrobenzenesulfonamide

C12H19N3O6S2 — CID 49459735

IUPACN-[3-(ethylsulfonylamino)propyl]-2-methyl-5-nitrobenzenesulfonamide
SMILESCCS(=O)(=O)NCCCNS(=O)(=O)c1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C12H19N3O6S2/c1-3-22(18,19)13-7-4-8-14-23(20,21)12-9-11(15(16)17)6-5-10(12)2/h5-6,9,13-14H,3-4,7-8H2,1-2H3
InChIKeyPFHFUBRAMUQJQM-UHFFFAOYSA-N
MW365.43 g/mol
LogP0.51
Rot. Bonds9

About N-[3-(ethylsulfonylamino)propyl]-2-methyl-5-nitrobenzenesulfonamide

N-[3-(ethylsulfonylamino)propyl]-2-methyl-5-nitrobenzenesulfonamide (PubChem CID 49459735) has the molecular formula C12H19N3O6S2 and a molecular weight of 365.43 g/mol. Its IUPAC name is N-[3-(ethylsulfonylamino)propyl]-2-methyl-5-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(ethylsulfonylamino)propyl]-2-methyl-5-nitrobenzenesulfonamide
PubChem CID49459735
Molecular FormulaC12H19N3O6S2
Molecular Weight365.43 g/mol
Exact Mass365.07
IUPAC NameN-[3-(ethylsulfonylamino)propyl]-2-methyl-5-nitrobenzenesulfonamide
SMILESCCS(=O)(=O)NCCCNS(=O)(=O)c1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C12H19N3O6S2/c1-3-22(18,19)13-7-4-8-14-23(20,21)12-9-11(15(16)17)6-5-10(12)2/h5-6,9,13-14H,3-4,7-8H2,1-2H3
InChIKeyPFHFUBRAMUQJQM-UHFFFAOYSA-N
XLogP0.51
TPSA135.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 50.51
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

5-[(2-methyl-5-nitrophenyl)sulfonylamino]pentanoic acid
CID 62034501
N-(2-amino-2-ethylbutyl)-2-methyl-5-nitrobenzenesulfonamide
CID 115305944
N-hexyl-2-methyl-4-nitrobenzenesulfonamide
CID 37477665
2-methyl-5-nitro-N-prop-2-enylbenzenesulfonamide
CID 14451036
N-(2-hydroxy-2-methylpropyl)-2-methyl-5-nitrobenzenesulfonamide
CID 65113257
N-(2-hydroxy-2-methylbutyl)-2-methyl-5-nitrobenzenesulfonamide
CID 65112954
N-(2-amino-2-ethylbutyl)-2-methyl-5-nitrobenzenesulfonamide;hydrochloride
CID 119989671
N-butyl-2-(ethylamino)-5-nitrobenzenesulfonamide
CID 62148698
(3R)-3-hydroxy-4-[(2-methyl-5-nitrophenyl)sulfonylamino]butanoic acid
CID 129359712
2,3-dimethyl-N-[3-(methylamino)propyl]-5-nitrobenzenesulfonamide;hydrochloride
CID 119965087
2-hydroxy-3-[(2-methyl-5-nitrophenyl)sulfonylamino]propanoic acid
CID 66166278
2-methyl-5-nitro-N-(2-phenylbutyl)benzenesulfonamide
CID 43029553

Frequently Asked Questions

What is the IUPAC name of N-[3-(ethylsulfonylamino)propyl]-2-methyl-5-nitrobenzenesulfonamide?
The IUPAC name of N-[3-(ethylsulfonylamino)propyl]-2-methyl-5-nitrobenzenesulfonamide (CID 49459735) is N-[3-(ethylsulfonylamino)propyl]-2-methyl-5-nitrobenzenesulfonamide.
What is the SMILES notation for N-[3-(ethylsulfonylamino)propyl]-2-methyl-5-nitrobenzenesulfonamide?
The canonical SMILES for N-[3-(ethylsulfonylamino)propyl]-2-methyl-5-nitrobenzenesulfonamide is CCS(=O)(=O)NCCCNS(=O)(=O)c1cc([N+](=O)[O-])ccc1C.
What is the InChIKey of N-[3-(ethylsulfonylamino)propyl]-2-methyl-5-nitrobenzenesulfonamide?
The InChIKey is PFHFUBRAMUQJQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O6S2/c1-3-22(18,19)13-7-4-8-14-23(20,21)12-9-11(15(16)17)6-5-10(12)2/h5-6,9,13-14H,3-4,7-8H2,1-2H3.
What are the key properties of N-[3-(ethylsulfonylamino)propyl]-2-methyl-5-nitrobenzenesulfonamide?
N-[3-(ethylsulfonylamino)propyl]-2-methyl-5-nitrobenzenesulfonamide has a molecular weight of 365.43 g/mol, XLogP of 0.51, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(ethylsulfonylamino)propyl]-2-methyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 49459735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).