3-methylsulfonyl-2-nitro-N-[2-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl)ethyl]aniline

C16H20N4O4S — CID 133393359

IUPAC3-methylsulfonyl-2-nitro-N-[2-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl)ethyl]aniline
SMILESCS(=O)(=O)c1cccc(NCCc2cn3c(n2)CCCC3)c1[N+](=O)[O-]
InChIInChI=1S/C16H20N4O4S/c1-25(23,24)14-6-4-5-13(16(14)20(21)22)17-9-8-12-11-19-10-3-2-7-15(19)18-12/h4-6,11,17H,2-3,7-10H2,1H3
InChIKeyRCCSQKBYSSHSJF-UHFFFAOYSA-N
MW364.43 g/mol
LogP2.19
Rot. Bonds6

About 3-methylsulfonyl-2-nitro-N-[2-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl)ethyl]aniline

3-methylsulfonyl-2-nitro-N-[2-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl)ethyl]aniline (PubChem CID 133393359) has the molecular formula C16H20N4O4S and a molecular weight of 364.43 g/mol. Its IUPAC name is 3-methylsulfonyl-2-nitro-N-[2-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl)ethyl]aniline.

Molecular Properties

Compound Name3-methylsulfonyl-2-nitro-N-[2-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl)ethyl]aniline
PubChem CID133393359
Molecular FormulaC16H20N4O4S
Molecular Weight364.43 g/mol
Exact Mass364.12
IUPAC Name3-methylsulfonyl-2-nitro-N-[2-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl)ethyl]aniline
SMILESCS(=O)(=O)c1cccc(NCCc2cn3c(n2)CCCC3)c1[N+](=O)[O-]
InChIInChI=1S/C16H20N4O4S/c1-25(23,24)14-6-4-5-13(16(14)20(21)22)17-9-8-12-11-19-10-3-2-7-15(19)18-12/h4-6,11,17H,2-3,7-10H2,1H3
InChIKeyRCCSQKBYSSHSJF-UHFFFAOYSA-N
XLogP2.19
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 52.19
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'}

Analyze 3-methylsulfonyl-2-nitro-N-[2-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl)ethyl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-ethylsulfonyl-N-[2-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl)ethyl]aniline
CID 99790091
N-[2-(2-chlorophenyl)ethyl]-3-methylsulfonyl-2-nitroaniline
CID 133393771
3-methylsulfonyl-2-nitro-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]aniline
CID 133432582
3-methylsulfonyl-2-nitro-N-[1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]aniline
CID 133414465
N-[2-(2,4-dimethylphenyl)ethyl]-3-methylsulfonyl-2-nitroaniline
CID 133393743
N-(3-methylsulfonyl-2-nitrophenyl)piperidin-1-amine
CID 82878658
3-methylsulfonyl-2-nitro-N-(2-propan-2-yloxyethyl)aniline
CID 104577123
N-(3-cyclopentylpropyl)-3-methylsulfonyl-2-nitroaniline
CID 133393340
N-(2,2-dimethylbutyl)-3-methylsulfonyl-2-nitroaniline
CID 103462398
N'-(3-methylsulfonyl-2-nitrophenyl)-N-(4-nitrophenyl)ethane-1,2-diamine
CID 133393185
2-[2-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl)ethylamino]-3H-quinazolin-4-one
CID 137264176
N-methyl-3-methylsulfonyl-2-nitroaniline
CID 71377132

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-2-nitro-N-[2-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl)ethyl]aniline?
The IUPAC name of 3-methylsulfonyl-2-nitro-N-[2-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl)ethyl]aniline (CID 133393359) is 3-methylsulfonyl-2-nitro-N-[2-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl)ethyl]aniline.
What is the SMILES notation for 3-methylsulfonyl-2-nitro-N-[2-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl)ethyl]aniline?
The canonical SMILES for 3-methylsulfonyl-2-nitro-N-[2-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl)ethyl]aniline is CS(=O)(=O)c1cccc(NCCc2cn3c(n2)CCCC3)c1[N+](=O)[O-].
What is the InChIKey of 3-methylsulfonyl-2-nitro-N-[2-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl)ethyl]aniline?
The InChIKey is RCCSQKBYSSHSJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O4S/c1-25(23,24)14-6-4-5-13(16(14)20(21)22)17-9-8-12-11-19-10-3-2-7-15(19)18-12/h4-6,11,17H,2-3,7-10H2,1H3.
What are the key properties of 3-methylsulfonyl-2-nitro-N-[2-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl)ethyl]aniline?
3-methylsulfonyl-2-nitro-N-[2-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl)ethyl]aniline has a molecular weight of 364.43 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-2-nitro-N-[2-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl)ethyl]aniline is sourced from PubChem (CID 133393359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).