N-methyl-2-(2-methylpiperidin-1-yl)sulfonyl-4-nitroaniline

C13H19N3O4S — CID 62148963

IUPACN-methyl-2-(2-methylpiperidin-1-yl)sulfonyl-4-nitroaniline
SMILESCNc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCCCC1C
InChIInChI=1S/C13H19N3O4S/c1-10-5-3-4-8-15(10)21(19,20)13-9-11(16(17)18)6-7-12(13)14-2/h6-7,9-10,14H,3-5,8H2,1-2H3
InChIKeyGJLJUMIXVKPDPR-UHFFFAOYSA-N
MW313.38 g/mol
LogP2.20
Rot. Bonds4

About N-methyl-2-(2-methylpiperidin-1-yl)sulfonyl-4-nitroaniline

N-methyl-2-(2-methylpiperidin-1-yl)sulfonyl-4-nitroaniline (PubChem CID 62148963) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is N-methyl-2-(2-methylpiperidin-1-yl)sulfonyl-4-nitroaniline.

Molecular Properties

Compound NameN-methyl-2-(2-methylpiperidin-1-yl)sulfonyl-4-nitroaniline
PubChem CID62148963
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC NameN-methyl-2-(2-methylpiperidin-1-yl)sulfonyl-4-nitroaniline
SMILESCNc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCCCC1C
InChIInChI=1S/C13H19N3O4S/c1-10-5-3-4-8-15(10)21(19,20)13-9-11(16(17)18)6-7-12(13)14-2/h6-7,9-10,14H,3-5,8H2,1-2H3
InChIKeyGJLJUMIXVKPDPR-UHFFFAOYSA-N
XLogP2.20
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 52.20
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-methyl-2-(2-methylpiperidin-1-yl)sulfonyl-5-nitroaniline
CID 62148964
N-methyl-2-(2-methylpyrrolidin-1-yl)sulfonyl-5-nitroaniline
CID 62163490
1-(2-methoxy-5-nitrophenyl)sulfonyl-2-methylpiperidine
CID 46633525
(2S)-2-methyl-1-(4-nitrophenyl)sulfonylpiperidine
CID 779289
N-methyl-2-[(2-methylpiperidin-1-yl)methyl]-4-nitroaniline
CID 62178934
1-[2-(methylamino)-5-nitrophenyl]sulfonylpyrrolidin-3-ol
CID 62943650
N-methyl-3-(2-methylpyrrolidin-1-yl)sulfonyl-4-nitroaniline
CID 62164194
4-(2-methylpiperidin-1-yl)sulfonyl-3-nitroaniline
CID 62148619
N-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)cycloheptanamine
CID 18074906
N-methyl-2-(methylamino)-5-nitrobenzenesulfonamide
CID 62150039
N-ethyl-4-nitro-2-pyrrolidin-1-ylsulfonylaniline
CID 18074536
2-(methylamino)-5-nitro-N-(thiolan-2-ylmethyl)benzenesulfonamide
CID 80584147

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-(2-methylpiperidin-1-yl)sulfonyl-4-nitroaniline?
The IUPAC name of N-methyl-2-(2-methylpiperidin-1-yl)sulfonyl-4-nitroaniline (CID 62148963) is N-methyl-2-(2-methylpiperidin-1-yl)sulfonyl-4-nitroaniline.
What is the SMILES notation for N-methyl-2-(2-methylpiperidin-1-yl)sulfonyl-4-nitroaniline?
The canonical SMILES for N-methyl-2-(2-methylpiperidin-1-yl)sulfonyl-4-nitroaniline is CNc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCCCC1C.
What is the InChIKey of N-methyl-2-(2-methylpiperidin-1-yl)sulfonyl-4-nitroaniline?
The InChIKey is GJLJUMIXVKPDPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4S/c1-10-5-3-4-8-15(10)21(19,20)13-9-11(16(17)18)6-7-12(13)14-2/h6-7,9-10,14H,3-5,8H2,1-2H3.
What are the key properties of N-methyl-2-(2-methylpiperidin-1-yl)sulfonyl-4-nitroaniline?
N-methyl-2-(2-methylpiperidin-1-yl)sulfonyl-4-nitroaniline has a molecular weight of 313.38 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-(2-methylpiperidin-1-yl)sulfonyl-4-nitroaniline is sourced from PubChem (CID 62148963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).