N-methyl-5-nitro-N-(3,4,5-trimethoxyphenyl)-1H-indole-3-sulfonamide

C18H19N3O7S — CID 90799743

IUPACN-methyl-5-nitro-N-(3,4,5-trimethoxyphenyl)-1H-indole-3-sulfonamide
SMILESCOc1cc(N(C)S(=O)(=O)c2c[nH]c3ccc([N+](=O)[O-])cc23)cc(OC)c1OC
InChIInChI=1S/C18H19N3O7S/c1-20(12-8-15(26-2)18(28-4)16(9-12)27-3)29(24,25)17-10-19-14-6-5-11(21(22)23)7-13(14)17/h5-10,19H,1-4H3
InChIKeyKZSXXPQBKBJQST-UHFFFAOYSA-N
MW421.43 g/mol
LogP2.93
Rot. Bonds7

About N-methyl-5-nitro-N-(3,4,5-trimethoxyphenyl)-1H-indole-3-sulfonamide

N-methyl-5-nitro-N-(3,4,5-trimethoxyphenyl)-1H-indole-3-sulfonamide (PubChem CID 90799743) has the molecular formula C18H19N3O7S and a molecular weight of 421.43 g/mol. Its IUPAC name is N-methyl-5-nitro-N-(3,4,5-trimethoxyphenyl)-1H-indole-3-sulfonamide.

Molecular Properties

Compound NameN-methyl-5-nitro-N-(3,4,5-trimethoxyphenyl)-1H-indole-3-sulfonamide
PubChem CID90799743
Molecular FormulaC18H19N3O7S
Molecular Weight421.43 g/mol
Exact Mass421.09
IUPAC NameN-methyl-5-nitro-N-(3,4,5-trimethoxyphenyl)-1H-indole-3-sulfonamide
SMILESCOc1cc(N(C)S(=O)(=O)c2c[nH]c3ccc([N+](=O)[O-])cc23)cc(OC)c1OC
InChIInChI=1S/C18H19N3O7S/c1-20(12-8-15(26-2)18(28-4)16(9-12)27-3)29(24,25)17-10-19-14-6-5-11(21(22)23)7-13(14)17/h5-10,19H,1-4H3
InChIKeyKZSXXPQBKBJQST-UHFFFAOYSA-N
XLogP2.93
TPSA124.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.43
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

4-methoxy-N-methyl-3-nitro-N-(3,4,5-trimethoxyphenyl)benzenesulfonamide
CID 22344731
N-(3,4-dimethoxyphenyl)-5-nitro-1H-indole-3-sulfonamide
CID 46273346
N-(3,4-dimethoxyphenyl)-N-methyl-3-nitrobenzenesulfonamide
CID 94919629
3-(2,3-dimethoxynaphthalen-1-yl)-5-nitro-1H-indole
CID 59364243
N,N-dimethyl-1-(5-nitro-1H-indol-3-yl)methanamine
CID 18882
2,3-dichloro-4-methoxy-N-methyl-N-(3-nitrophenyl)benzenesulfonamide
CID 99632511
1,2,3-trimethoxy-5-[(Z)-2-(4-nitrophenyl)ethenyl]benzene
CID 14256048
N-(azetidin-3-yl)-2-methoxy-N-methyl-4-nitrobenzenesulfonamide
CID 66185246
5-nitro-N-[4-(trifluoromethoxy)phenyl]-1H-indole-3-sulfonamide
CID 46273386
6-nitro-1H-indole-3-sulfonyl chloride
CID 14736087
5-nitro-N-[4-(trifluoromethyl)phenyl]-1H-indole-3-sulfonamide
CID 46273380
1-(5-nitro-1H-indol-3-yl)propan-2-ol
CID 11218277

Frequently Asked Questions

What is the IUPAC name of N-methyl-5-nitro-N-(3,4,5-trimethoxyphenyl)-1H-indole-3-sulfonamide?
The IUPAC name of N-methyl-5-nitro-N-(3,4,5-trimethoxyphenyl)-1H-indole-3-sulfonamide (CID 90799743) is N-methyl-5-nitro-N-(3,4,5-trimethoxyphenyl)-1H-indole-3-sulfonamide.
What is the SMILES notation for N-methyl-5-nitro-N-(3,4,5-trimethoxyphenyl)-1H-indole-3-sulfonamide?
The canonical SMILES for N-methyl-5-nitro-N-(3,4,5-trimethoxyphenyl)-1H-indole-3-sulfonamide is COc1cc(N(C)S(=O)(=O)c2c[nH]c3ccc([N+](=O)[O-])cc23)cc(OC)c1OC.
What is the InChIKey of N-methyl-5-nitro-N-(3,4,5-trimethoxyphenyl)-1H-indole-3-sulfonamide?
The InChIKey is KZSXXPQBKBJQST-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O7S/c1-20(12-8-15(26-2)18(28-4)16(9-12)27-3)29(24,25)17-10-19-14-6-5-11(21(22)23)7-13(14)17/h5-10,19H,1-4H3.
What are the key properties of N-methyl-5-nitro-N-(3,4,5-trimethoxyphenyl)-1H-indole-3-sulfonamide?
N-methyl-5-nitro-N-(3,4,5-trimethoxyphenyl)-1H-indole-3-sulfonamide has a molecular weight of 421.43 g/mol, XLogP of 2.93, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-5-nitro-N-(3,4,5-trimethoxyphenyl)-1H-indole-3-sulfonamide is sourced from PubChem (CID 90799743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).