N,2,3-trimethyl-N-[(3-methylthiophen-2-yl)methyl]-5-nitrobenzenesulfonamide

C15H18N2O4S2 — CID 51249162

IUPACN,2,3-trimethyl-N-[(3-methylthiophen-2-yl)methyl]-5-nitrobenzenesulfonamide
SMILESCc1ccsc1CN(C)S(=O)(=O)c1cc([N+](=O)[O-])cc(C)c1C
InChIInChI=1S/C15H18N2O4S2/c1-10-5-6-22-14(10)9-16(4)23(20,21)15-8-13(17(18)19)7-11(2)12(15)3/h5-8H,9H2,1-4H3
InChIKeyHDJIQNJGASRSSF-UHFFFAOYSA-N
MW354.45 g/mol
LogP3.40
Rot. Bonds5

About N,2,3-trimethyl-N-[(3-methylthiophen-2-yl)methyl]-5-nitrobenzenesulfonamide

N,2,3-trimethyl-N-[(3-methylthiophen-2-yl)methyl]-5-nitrobenzenesulfonamide (PubChem CID 51249162) has the molecular formula C15H18N2O4S2 and a molecular weight of 354.45 g/mol. Its IUPAC name is N,2,3-trimethyl-N-[(3-methylthiophen-2-yl)methyl]-5-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN,2,3-trimethyl-N-[(3-methylthiophen-2-yl)methyl]-5-nitrobenzenesulfonamide
PubChem CID51249162
Molecular FormulaC15H18N2O4S2
Molecular Weight354.45 g/mol
Exact Mass354.07
IUPAC NameN,2,3-trimethyl-N-[(3-methylthiophen-2-yl)methyl]-5-nitrobenzenesulfonamide
SMILESCc1ccsc1CN(C)S(=O)(=O)c1cc([N+](=O)[O-])cc(C)c1C
InChIInChI=1S/C15H18N2O4S2/c1-10-5-6-22-14(10)9-16(4)23(20,21)15-8-13(17(18)19)7-11(2)12(15)3/h5-8H,9H2,1-4H3
InChIKeyHDJIQNJGASRSSF-UHFFFAOYSA-N
XLogP3.40
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,5-dibromo-N,4-dimethyl-N-[(3-methylthiophen-2-yl)methyl]benzenesulfonamide
CID 81435953
5-amino-4-bromo-N,2-dimethyl-N-[(3-methylthiophen-2-yl)methyl]benzenesulfonamide
CID 114625318
2-amino-4-chloro-N-methyl-N-[(3-methylthiophen-2-yl)methyl]benzenesulfonamide
CID 61115034
2-chloro-4-fluoro-N-methyl-N-[(3-methylthiophen-2-yl)methyl]benzenesulfonamide
CID 134002504
methyl 4-[(2,3-dimethyl-5-nitrophenyl)sulfonyl-methylamino]butanoate
CID 39666496
N,2,3-trimethyl-5-nitro-N-[(1-phenylpyrazol-4-yl)methyl]benzenesulfonamide
CID 17495371
3-bromo-4-methoxy-N-methyl-N-[(3-methylthiophen-2-yl)methyl]benzenesulfonamide
CID 60652342
N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N,2,3-trimethyl-5-nitrobenzenesulfonamide
CID 25341994
4-methyl-3-[methyl-[(3-methylthiophen-2-yl)methyl]sulfamoyl]thiophene-2-carboxylic acid
CID 102748355
N-(3-amino-4-methylpentyl)-N,2,3-trimethyl-5-nitrobenzenesulfonamide;hydrochloride
CID 119992357
2-amino-3-fluoro-N-methyl-N-[(3-methylthiophen-2-yl)methyl]benzenesulfonamide
CID 62058434
2,6-difluoro-N-methyl-N-[(3-methylthiophen-2-yl)methyl]benzenesulfonamide
CID 51183787

Frequently Asked Questions

What is the IUPAC name of N,2,3-trimethyl-N-[(3-methylthiophen-2-yl)methyl]-5-nitrobenzenesulfonamide?
The IUPAC name of N,2,3-trimethyl-N-[(3-methylthiophen-2-yl)methyl]-5-nitrobenzenesulfonamide (CID 51249162) is N,2,3-trimethyl-N-[(3-methylthiophen-2-yl)methyl]-5-nitrobenzenesulfonamide.
What is the SMILES notation for N,2,3-trimethyl-N-[(3-methylthiophen-2-yl)methyl]-5-nitrobenzenesulfonamide?
The canonical SMILES for N,2,3-trimethyl-N-[(3-methylthiophen-2-yl)methyl]-5-nitrobenzenesulfonamide is Cc1ccsc1CN(C)S(=O)(=O)c1cc([N+](=O)[O-])cc(C)c1C.
What is the InChIKey of N,2,3-trimethyl-N-[(3-methylthiophen-2-yl)methyl]-5-nitrobenzenesulfonamide?
The InChIKey is HDJIQNJGASRSSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4S2/c1-10-5-6-22-14(10)9-16(4)23(20,21)15-8-13(17(18)19)7-11(2)12(15)3/h5-8H,9H2,1-4H3.
What are the key properties of N,2,3-trimethyl-N-[(3-methylthiophen-2-yl)methyl]-5-nitrobenzenesulfonamide?
N,2,3-trimethyl-N-[(3-methylthiophen-2-yl)methyl]-5-nitrobenzenesulfonamide has a molecular weight of 354.45 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,2,3-trimethyl-N-[(3-methylthiophen-2-yl)methyl]-5-nitrobenzenesulfonamide is sourced from PubChem (CID 51249162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).