N-(4-methylphenyl)-4-nitro-2-pyrrolidin-1-ylsulfonylaniline

C17H19N3O4S — CID 18095005

IUPACN-(4-methylphenyl)-4-nitro-2-pyrrolidin-1-ylsulfonylaniline
SMILESCc1ccc(Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C17H19N3O4S/c1-13-4-6-14(7-5-13)18-16-9-8-15(20(21)22)12-17(16)25(23,24)19-10-2-3-11-19/h4-9,12,18H,2-3,10-11H2,1H3
InChIKeyARBCHINZPAIAHV-UHFFFAOYSA-N
MW361.42 g/mol
LogP3.43
Rot. Bonds5

About N-(4-methylphenyl)-4-nitro-2-pyrrolidin-1-ylsulfonylaniline

N-(4-methylphenyl)-4-nitro-2-pyrrolidin-1-ylsulfonylaniline (PubChem CID 18095005) has the molecular formula C17H19N3O4S and a molecular weight of 361.42 g/mol. Its IUPAC name is N-(4-methylphenyl)-4-nitro-2-pyrrolidin-1-ylsulfonylaniline.

Molecular Properties

Compound NameN-(4-methylphenyl)-4-nitro-2-pyrrolidin-1-ylsulfonylaniline
PubChem CID18095005
Molecular FormulaC17H19N3O4S
Molecular Weight361.42 g/mol
Exact Mass361.11
IUPAC NameN-(4-methylphenyl)-4-nitro-2-pyrrolidin-1-ylsulfonylaniline
SMILESCc1ccc(Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C17H19N3O4S/c1-13-4-6-14(7-5-13)18-16-9-8-15(20(21)22)12-17(16)25(23,24)19-10-2-3-11-19/h4-9,12,18H,2-3,10-11H2,1H3
InChIKeyARBCHINZPAIAHV-UHFFFAOYSA-N
XLogP3.43
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 53.43
H-Bond Donors ≤ 51
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

N-(4-methylphenyl)-4-nitro-2-piperazin-1-ylsulfonylaniline;hydrochloride
CID 172868023
N-ethyl-4-nitro-2-pyrrolidin-1-ylsulfonylaniline
CID 18074536
N-[(2-methylphenyl)methyl]-4-nitro-2-pyrrolidin-1-ylsulfonylaniline
CID 18190437
N-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)cycloheptanamine
CID 18074906
2-(azepan-1-ylsulfonyl)-N-(cycloheptylideneamino)-4-nitroaniline
CID 4086650
5-(2,4-dinitroanilino)-2-(4-methylanilino)benzenesulfonate
CID 4290014
6-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-N-(4-methylphenyl)pyridazin-3-amine
CID 26843165
2-methoxy-5-(2-morpholin-4-ylsulfonyl-4-nitroanilino)phenol
CID 24507995
N'-naphthalen-1-yl-N-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)ethane-1,2-diamine
CID 4789527
2-(azepan-1-ylsulfonyl)-4-nitro-N-[(Z)-pyridin-4-ylmethylideneamino]aniline
CID 6323562
N-[3-(2-methoxyethoxy)propyl]-4-nitro-2-pyrrolidin-1-ylsulfonylaniline
CID 18207941
2-[(Z)-[[2-(azepan-1-ylsulfonyl)-4-nitrophenyl]hydrazinylidene]methyl]phenol
CID 137172687

Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-4-nitro-2-pyrrolidin-1-ylsulfonylaniline?
The IUPAC name of N-(4-methylphenyl)-4-nitro-2-pyrrolidin-1-ylsulfonylaniline (CID 18095005) is N-(4-methylphenyl)-4-nitro-2-pyrrolidin-1-ylsulfonylaniline.
What is the SMILES notation for N-(4-methylphenyl)-4-nitro-2-pyrrolidin-1-ylsulfonylaniline?
The canonical SMILES for N-(4-methylphenyl)-4-nitro-2-pyrrolidin-1-ylsulfonylaniline is Cc1ccc(Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of N-(4-methylphenyl)-4-nitro-2-pyrrolidin-1-ylsulfonylaniline?
The InChIKey is ARBCHINZPAIAHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4S/c1-13-4-6-14(7-5-13)18-16-9-8-15(20(21)22)12-17(16)25(23,24)19-10-2-3-11-19/h4-9,12,18H,2-3,10-11H2,1H3.
What are the key properties of N-(4-methylphenyl)-4-nitro-2-pyrrolidin-1-ylsulfonylaniline?
N-(4-methylphenyl)-4-nitro-2-pyrrolidin-1-ylsulfonylaniline has a molecular weight of 361.42 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-4-nitro-2-pyrrolidin-1-ylsulfonylaniline is sourced from PubChem (CID 18095005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).