N-[(3-fluoro-4-methylphenyl)methyl]-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline

C19H23FN4O4S — CID 25356073

IUPACN-[(3-fluoro-4-methylphenyl)methyl]-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
SMILESCc1ccc(CNc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2[N+](=O)[O-])cc1F
InChIInChI=1S/C19H23FN4O4S/c1-14-3-4-15(11-17(14)20)13-21-18-6-5-16(12-19(18)24(25)26)29(27,28)23-9-7-22(2)8-10-23/h3-6,11-12,21H,7-10,13H2,1-2H3
InChIKeyOMMFUTJDYLTULN-UHFFFAOYSA-N
MW422.48 g/mol
LogP2.59
Rot. Bonds6

About N-[(3-fluoro-4-methylphenyl)methyl]-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline

N-[(3-fluoro-4-methylphenyl)methyl]-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline (PubChem CID 25356073) has the molecular formula C19H23FN4O4S and a molecular weight of 422.48 g/mol. Its IUPAC name is N-[(3-fluoro-4-methylphenyl)methyl]-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline.

Molecular Properties

Compound NameN-[(3-fluoro-4-methylphenyl)methyl]-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
PubChem CID25356073
Molecular FormulaC19H23FN4O4S
Molecular Weight422.48 g/mol
Exact Mass422.14
IUPAC NameN-[(3-fluoro-4-methylphenyl)methyl]-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
SMILESCc1ccc(CNc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2[N+](=O)[O-])cc1F
InChIInChI=1S/C19H23FN4O4S/c1-14-3-4-15(11-17(14)20)13-21-18-6-5-16(12-19(18)24(25)26)29(27,28)23-9-7-22(2)8-10-23/h3-6,11-12,21H,7-10,13H2,1-2H3
InChIKeyOMMFUTJDYLTULN-UHFFFAOYSA-N
XLogP2.59
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 N-[(3-fluoro-4-methylphenyl)methyl]-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline?
The IUPAC name of N-[(3-fluoro-4-methylphenyl)methyl]-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline (CID 25356073) is N-[(3-fluoro-4-methylphenyl)methyl]-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline.
What is the SMILES notation for N-[(3-fluoro-4-methylphenyl)methyl]-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline?
The canonical SMILES for N-[(3-fluoro-4-methylphenyl)methyl]-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline is Cc1ccc(CNc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2[N+](=O)[O-])cc1F.
What is the InChIKey of N-[(3-fluoro-4-methylphenyl)methyl]-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline?
The InChIKey is OMMFUTJDYLTULN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN4O4S/c1-14-3-4-15(11-17(14)20)13-21-18-6-5-16(12-19(18)24(25)26)29(27,28)23-9-7-22(2)8-10-23/h3-6,11-12,21H,7-10,13H2,1-2H3.
What are the key properties of N-[(3-fluoro-4-methylphenyl)methyl]-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline?
N-[(3-fluoro-4-methylphenyl)methyl]-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline has a molecular weight of 422.48 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluoro-4-methylphenyl)methyl]-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline is sourced from PubChem (CID 25356073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).