2-methyl-5-nitro-N-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]benzenesulfonamide

C21H21N5O4S — CID 18575108

IUPAC2-methyl-5-nitro-N-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]benzenesulfonamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(-c2ccc(N3CCCC3)nn2)cc1
InChIInChI=1S/C21H21N5O4S/c1-15-4-9-18(26(27)28)14-20(15)31(29,30)24-17-7-5-16(6-8-17)19-10-11-21(23-22-19)25-12-2-3-13-25/h4-11,14,24H,2-3,12-13H2,1H3
InChIKeyGBDYHUYEHJPRCB-UHFFFAOYSA-N
MW439.50 g/mol
LogP3.76
Rot. Bonds6

About 2-methyl-5-nitro-N-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]benzenesulfonamide

2-methyl-5-nitro-N-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]benzenesulfonamide (PubChem CID 18575108) has the molecular formula C21H21N5O4S and a molecular weight of 439.50 g/mol. Its IUPAC name is 2-methyl-5-nitro-N-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name2-methyl-5-nitro-N-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]benzenesulfonamide
PubChem CID18575108
Molecular FormulaC21H21N5O4S
Molecular Weight439.50 g/mol
Exact Mass439.13
IUPAC Name2-methyl-5-nitro-N-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]benzenesulfonamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(-c2ccc(N3CCCC3)nn2)cc1
InChIInChI=1S/C21H21N5O4S/c1-15-4-9-18(26(27)28)14-20(15)31(29,30)24-17-7-5-16(6-8-17)19-10-11-21(23-22-19)25-12-2-3-13-25/h4-11,14,24H,2-3,12-13H2,1H3
InChIKeyGBDYHUYEHJPRCB-UHFFFAOYSA-N
XLogP3.76
TPSA118.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.50
LogP ≤ 53.76
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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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-nitro-N-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]benzenesulfonamide?
The IUPAC name of 2-methyl-5-nitro-N-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]benzenesulfonamide (CID 18575108) is 2-methyl-5-nitro-N-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]benzenesulfonamide.
What is the SMILES notation for 2-methyl-5-nitro-N-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]benzenesulfonamide?
The canonical SMILES for 2-methyl-5-nitro-N-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]benzenesulfonamide is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(-c2ccc(N3CCCC3)nn2)cc1.
What is the InChIKey of 2-methyl-5-nitro-N-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]benzenesulfonamide?
The InChIKey is GBDYHUYEHJPRCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O4S/c1-15-4-9-18(26(27)28)14-20(15)31(29,30)24-17-7-5-16(6-8-17)19-10-11-21(23-22-19)25-12-2-3-13-25/h4-11,14,24H,2-3,12-13H2,1H3.
What are the key properties of 2-methyl-5-nitro-N-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]benzenesulfonamide?
2-methyl-5-nitro-N-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]benzenesulfonamide has a molecular weight of 439.50 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-nitro-N-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]benzenesulfonamide is sourced from PubChem (CID 18575108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).