N-[(4-chlorophenyl)methyl]-4-methyl-N-[(5-nitrothiophen-2-yl)methyl]benzenesulfonamide

C19H17ClN2O4S2 — CID 70684284

IUPACN-[(4-chlorophenyl)methyl]-4-methyl-N-[(5-nitrothiophen-2-yl)methyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(Cc2ccc(Cl)cc2)Cc2ccc([N+](=O)[O-])s2)cc1
InChIInChI=1S/C19H17ClN2O4S2/c1-14-2-9-18(10-3-14)28(25,26)21(12-15-4-6-16(20)7-5-15)13-17-8-11-19(27-17)22(23)24/h2-11H,12-13H2,1H3
InChIKeyHKZKLXUDMJXMKU-UHFFFAOYSA-N
MW436.94 g/mol
LogP5.01
Rot. Bonds7

About N-[(4-chlorophenyl)methyl]-4-methyl-N-[(5-nitrothiophen-2-yl)methyl]benzenesulfonamide

N-[(4-chlorophenyl)methyl]-4-methyl-N-[(5-nitrothiophen-2-yl)methyl]benzenesulfonamide (PubChem CID 70684284) has the molecular formula C19H17ClN2O4S2 and a molecular weight of 436.94 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-4-methyl-N-[(5-nitrothiophen-2-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-4-methyl-N-[(5-nitrothiophen-2-yl)methyl]benzenesulfonamide
PubChem CID70684284
Molecular FormulaC19H17ClN2O4S2
Molecular Weight436.94 g/mol
Exact Mass436.03
IUPAC NameN-[(4-chlorophenyl)methyl]-4-methyl-N-[(5-nitrothiophen-2-yl)methyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(Cc2ccc(Cl)cc2)Cc2ccc([N+](=O)[O-])s2)cc1
InChIInChI=1S/C19H17ClN2O4S2/c1-14-2-9-18(10-3-14)28(25,26)21(12-15-4-6-16(20)7-5-15)13-17-8-11-19(27-17)22(23)24/h2-11H,12-13H2,1H3
InChIKeyHKZKLXUDMJXMKU-UHFFFAOYSA-N
XLogP5.01
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.94
LogP ≤ 55.01
H-Bond Donors ≤ 50
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-[(4-chlorophenyl)methyl]-4-methyl-N-[(5-nitrothiophen-2-yl)methyl]benzenesulfonamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-4-methyl-N-[(5-nitrothiophen-2-yl)methyl]benzenesulfonamide (CID 70684284) is N-[(4-chlorophenyl)methyl]-4-methyl-N-[(5-nitrothiophen-2-yl)methyl]benzenesulfonamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-4-methyl-N-[(5-nitrothiophen-2-yl)methyl]benzenesulfonamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-4-methyl-N-[(5-nitrothiophen-2-yl)methyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)N(Cc2ccc(Cl)cc2)Cc2ccc([N+](=O)[O-])s2)cc1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-4-methyl-N-[(5-nitrothiophen-2-yl)methyl]benzenesulfonamide?
The InChIKey is HKZKLXUDMJXMKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O4S2/c1-14-2-9-18(10-3-14)28(25,26)21(12-15-4-6-16(20)7-5-15)13-17-8-11-19(27-17)22(23)24/h2-11H,12-13H2,1H3.
What are the key properties of N-[(4-chlorophenyl)methyl]-4-methyl-N-[(5-nitrothiophen-2-yl)methyl]benzenesulfonamide?
N-[(4-chlorophenyl)methyl]-4-methyl-N-[(5-nitrothiophen-2-yl)methyl]benzenesulfonamide has a molecular weight of 436.94 g/mol, XLogP of 5.01, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-4-methyl-N-[(5-nitrothiophen-2-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 70684284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).