2,4,6-trimethyl-N-[2-[(4-methyl-3-nitrophenyl)sulfonylamino]ethyl]benzenesulfonamide

C18H23N3O6S2 — CID 17052312

IUPAC2,4,6-trimethyl-N-[2-[(4-methyl-3-nitrophenyl)sulfonylamino]ethyl]benzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)NCCNS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)c(C)c1
InChIInChI=1S/C18H23N3O6S2/c1-12-9-14(3)18(15(4)10-12)29(26,27)20-8-7-19-28(24,25)16-6-5-13(2)17(11-16)21(22)23/h5-6,9-11,19-20H,7-8H2,1-4H3
InChIKeyGYHAQHWFWBAPFM-UHFFFAOYSA-N
MW441.53 g/mol
LogP2.09
Rot. Bonds8

About 2,4,6-trimethyl-N-[2-[(4-methyl-3-nitrophenyl)sulfonylamino]ethyl]benzenesulfonamide

2,4,6-trimethyl-N-[2-[(4-methyl-3-nitrophenyl)sulfonylamino]ethyl]benzenesulfonamide (PubChem CID 17052312) has the molecular formula C18H23N3O6S2 and a molecular weight of 441.53 g/mol. Its IUPAC name is 2,4,6-trimethyl-N-[2-[(4-methyl-3-nitrophenyl)sulfonylamino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name2,4,6-trimethyl-N-[2-[(4-methyl-3-nitrophenyl)sulfonylamino]ethyl]benzenesulfonamide
PubChem CID17052312
Molecular FormulaC18H23N3O6S2
Molecular Weight441.53 g/mol
Exact Mass441.10
IUPAC Name2,4,6-trimethyl-N-[2-[(4-methyl-3-nitrophenyl)sulfonylamino]ethyl]benzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)NCCNS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)c(C)c1
InChIInChI=1S/C18H23N3O6S2/c1-12-9-14(3)18(15(4)10-12)29(26,27)20-8-7-19-28(24,25)16-6-5-13(2)17(11-16)21(22)23/h5-6,9-11,19-20H,7-8H2,1-4H3
InChIKeyGYHAQHWFWBAPFM-UHFFFAOYSA-N
XLogP2.09
TPSA135.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 52.09
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-butyl-4-methyl-3-nitrobenzenesulfonamide
CID 2836737
N-(2-methoxyethyl)-4-methyl-3-nitrobenzenesulfonamide
CID 5189780
4-methyl-3-nitro-N-prop-2-ynylbenzenesulfonamide
CID 9356117
N-(3-hydroxybutyl)-4-methyl-3-nitrobenzenesulfonamide
CID 64910826
1-ethyl-3-[2-[(4-methyl-3-nitrophenyl)sulfonylamino]ethyl]urea
CID 4039653
1,1-dimethyl-3-[2-[(4-methyl-3-nitrophenyl)sulfonylamino]ethyl]urea
CID 118986455
N-(2-amino-2-methylpropyl)-4-methyl-3-nitrobenzenesulfonamide;hydrochloride
CID 119988333
4-methyl-N-(2-methylprop-2-enyl)-3-nitrobenzenesulfonamide
CID 114616455
N-(3,3-dimethyl-2-oxobutyl)-4-methyl-3-nitrobenzenesulfonamide
CID 64994000
N-(3-hydroxy-2,2-dimethylpropyl)-4-methyl-3-nitrobenzenesulfonamide
CID 115363046
N-(2-aminobutyl)-4-methyl-3-nitrobenzenesulfonamide
CID 63731169
N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-methyl-3-nitrobenzenesulfonamide
CID 103834788

Frequently Asked Questions

What is the IUPAC name of 2,4,6-trimethyl-N-[2-[(4-methyl-3-nitrophenyl)sulfonylamino]ethyl]benzenesulfonamide?
The IUPAC name of 2,4,6-trimethyl-N-[2-[(4-methyl-3-nitrophenyl)sulfonylamino]ethyl]benzenesulfonamide (CID 17052312) is 2,4,6-trimethyl-N-[2-[(4-methyl-3-nitrophenyl)sulfonylamino]ethyl]benzenesulfonamide.
What is the SMILES notation for 2,4,6-trimethyl-N-[2-[(4-methyl-3-nitrophenyl)sulfonylamino]ethyl]benzenesulfonamide?
The canonical SMILES for 2,4,6-trimethyl-N-[2-[(4-methyl-3-nitrophenyl)sulfonylamino]ethyl]benzenesulfonamide is Cc1cc(C)c(S(=O)(=O)NCCNS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)c(C)c1.
What is the InChIKey of 2,4,6-trimethyl-N-[2-[(4-methyl-3-nitrophenyl)sulfonylamino]ethyl]benzenesulfonamide?
The InChIKey is GYHAQHWFWBAPFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O6S2/c1-12-9-14(3)18(15(4)10-12)29(26,27)20-8-7-19-28(24,25)16-6-5-13(2)17(11-16)21(22)23/h5-6,9-11,19-20H,7-8H2,1-4H3.
What are the key properties of 2,4,6-trimethyl-N-[2-[(4-methyl-3-nitrophenyl)sulfonylamino]ethyl]benzenesulfonamide?
2,4,6-trimethyl-N-[2-[(4-methyl-3-nitrophenyl)sulfonylamino]ethyl]benzenesulfonamide has a molecular weight of 441.53 g/mol, XLogP of 2.09, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-trimethyl-N-[2-[(4-methyl-3-nitrophenyl)sulfonylamino]ethyl]benzenesulfonamide is sourced from PubChem (CID 17052312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).