N-[(3-chlorophenyl)methyl]-2-nitro-4-piperidin-1-ylsulfonylaniline

C18H20ClN3O4S — CID 3998505

IUPACN-[(3-chlorophenyl)methyl]-2-nitro-4-piperidin-1-ylsulfonylaniline
SMILESO=[N+]([O-])c1cc(S(=O)(=O)N2CCCCC2)ccc1NCc1cccc(Cl)c1
InChIInChI=1S/C18H20ClN3O4S/c19-15-6-4-5-14(11-15)13-20-17-8-7-16(12-18(17)22(23)24)27(25,26)21-9-2-1-3-10-21/h4-8,11-12,20H,1-3,9-10,13H2
InChIKeyHXENWJBGFARIDJ-UHFFFAOYSA-N
MW409.90 g/mol
LogP4.03
Rot. Bonds6

About N-[(3-chlorophenyl)methyl]-2-nitro-4-piperidin-1-ylsulfonylaniline

N-[(3-chlorophenyl)methyl]-2-nitro-4-piperidin-1-ylsulfonylaniline (PubChem CID 3998505) has the molecular formula C18H20ClN3O4S and a molecular weight of 409.90 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-2-nitro-4-piperidin-1-ylsulfonylaniline.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-2-nitro-4-piperidin-1-ylsulfonylaniline
PubChem CID3998505
Molecular FormulaC18H20ClN3O4S
Molecular Weight409.90 g/mol
Exact Mass409.09
IUPAC NameN-[(3-chlorophenyl)methyl]-2-nitro-4-piperidin-1-ylsulfonylaniline
SMILESO=[N+]([O-])c1cc(S(=O)(=O)N2CCCCC2)ccc1NCc1cccc(Cl)c1
InChIInChI=1S/C18H20ClN3O4S/c19-15-6-4-5-14(11-15)13-20-17-8-7-16(12-18(17)22(23)24)27(25,26)21-9-2-1-3-10-21/h4-8,11-12,20H,1-3,9-10,13H2
InChIKeyHXENWJBGFARIDJ-UHFFFAOYSA-N
XLogP4.03
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.90
LogP ≤ 54.03
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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Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-2-nitro-4-piperidin-1-ylsulfonylaniline?
The IUPAC name of N-[(3-chlorophenyl)methyl]-2-nitro-4-piperidin-1-ylsulfonylaniline (CID 3998505) is N-[(3-chlorophenyl)methyl]-2-nitro-4-piperidin-1-ylsulfonylaniline.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-2-nitro-4-piperidin-1-ylsulfonylaniline?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-2-nitro-4-piperidin-1-ylsulfonylaniline is O=[N+]([O-])c1cc(S(=O)(=O)N2CCCCC2)ccc1NCc1cccc(Cl)c1.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-2-nitro-4-piperidin-1-ylsulfonylaniline?
The InChIKey is HXENWJBGFARIDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O4S/c19-15-6-4-5-14(11-15)13-20-17-8-7-16(12-18(17)22(23)24)27(25,26)21-9-2-1-3-10-21/h4-8,11-12,20H,1-3,9-10,13H2.
What are the key properties of N-[(3-chlorophenyl)methyl]-2-nitro-4-piperidin-1-ylsulfonylaniline?
N-[(3-chlorophenyl)methyl]-2-nitro-4-piperidin-1-ylsulfonylaniline has a molecular weight of 409.90 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-2-nitro-4-piperidin-1-ylsulfonylaniline is sourced from PubChem (CID 3998505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).