2-methyl-N-[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethyl]-5-nitrobenzenesulfonamide

C19H18F3N3O5S — CID 4310047

IUPAC2-methyl-N-[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethyl]-5-nitrobenzenesulfonamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCCc1c(C)[nH]c2ccc(OC(F)(F)F)cc12
InChIInChI=1S/C19H18F3N3O5S/c1-11-3-4-13(25(26)27)9-18(11)31(28,29)23-8-7-15-12(2)24-17-6-5-14(10-16(15)17)30-19(20,21)22/h3-6,9-10,23-24H,7-8H2,1-2H3
InChIKeyDZCZGCBUQMQNIL-UHFFFAOYSA-N
MW457.43 g/mol
LogP4.11
Rot. Bonds7

About 2-methyl-N-[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethyl]-5-nitrobenzenesulfonamide

2-methyl-N-[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethyl]-5-nitrobenzenesulfonamide (PubChem CID 4310047) has the molecular formula C19H18F3N3O5S and a molecular weight of 457.43 g/mol. Its IUPAC name is 2-methyl-N-[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethyl]-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-methyl-N-[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethyl]-5-nitrobenzenesulfonamide
PubChem CID4310047
Molecular FormulaC19H18F3N3O5S
Molecular Weight457.43 g/mol
Exact Mass457.09
IUPAC Name2-methyl-N-[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethyl]-5-nitrobenzenesulfonamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCCc1c(C)[nH]c2ccc(OC(F)(F)F)cc12
InChIInChI=1S/C19H18F3N3O5S/c1-11-3-4-13(25(26)27)9-18(11)31(28,29)23-8-7-15-12(2)24-17-6-5-14(10-16(15)17)30-19(20,21)22/h3-6,9-10,23-24H,7-8H2,1-2H3
InChIKeyDZCZGCBUQMQNIL-UHFFFAOYSA-N
XLogP4.11
TPSA114.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.43
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', '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-[5-[chloro(difluoro)methoxy]-2-methyl-1H-indol-3-yl]ethyl]-3-nitrobenzamide
CID 44616010
2,5-dimethoxy-N-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]benzenesulfonamide
CID 3419914
2,5-dimethoxy-N-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-4-methylbenzenesulfonamide
CID 15944031
N-[2-[5-[chloro(difluoro)methoxy]-2-methyl-1H-indol-3-yl]ethyl]-2-methoxy-5-propan-2-ylbenzenesulfonamide
CID 2209378
N-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-2,4-dimethylbenzenesulfonamide
CID 113086252
N-[2-[5-[chloro(difluoro)methoxy]-2-methyl-1H-indol-3-yl]ethyl]-6-nitro-2-oxochromene-3-carboxamide
CID 1262802
N-[[4-(difluoromethoxy)phenyl]methyl]-2-methyl-5-nitrobenzenesulfonamide
CID 29350993
N-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethyl]-2,4-dimethoxybenzenesulfonamide
CID 113085965
4-chloro-N-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-3-methylbenzenesulfonamide
CID 113086165
N-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-2-nitro-4-(trifluoromethyl)aniline
CID 3630607
N-(2-amino-2-ethylbutyl)-2-methyl-5-nitrobenzenesulfonamide
CID 115305944
4-ethoxy-N-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]benzenesulfonamide
CID 3964819

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethyl]-5-nitrobenzenesulfonamide?
The IUPAC name of 2-methyl-N-[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethyl]-5-nitrobenzenesulfonamide (CID 4310047) is 2-methyl-N-[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethyl]-5-nitrobenzenesulfonamide.
What is the SMILES notation for 2-methyl-N-[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethyl]-5-nitrobenzenesulfonamide?
The canonical SMILES for 2-methyl-N-[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethyl]-5-nitrobenzenesulfonamide is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCCc1c(C)[nH]c2ccc(OC(F)(F)F)cc12.
What is the InChIKey of 2-methyl-N-[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethyl]-5-nitrobenzenesulfonamide?
The InChIKey is DZCZGCBUQMQNIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3O5S/c1-11-3-4-13(25(26)27)9-18(11)31(28,29)23-8-7-15-12(2)24-17-6-5-14(10-16(15)17)30-19(20,21)22/h3-6,9-10,23-24H,7-8H2,1-2H3.
What are the key properties of 2-methyl-N-[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethyl]-5-nitrobenzenesulfonamide?
2-methyl-N-[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethyl]-5-nitrobenzenesulfonamide has a molecular weight of 457.43 g/mol, XLogP of 4.11, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethyl]-5-nitrobenzenesulfonamide is sourced from PubChem (CID 4310047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).