N-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-4-methyl-3-nitrobenzenesulfonamide

C14H15ClN2O4S2 — CID 9301949

IUPACN-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-4-methyl-3-nitrobenzenesulfonamide
SMILESCCN(Cc1ccc(Cl)s1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C14H15ClN2O4S2/c1-3-16(9-11-5-7-14(15)22-11)23(20,21)12-6-4-10(2)13(8-12)17(18)19/h4-8H,3,9H2,1-2H3
InChIKeyMHJUJYKJTIVRFZ-UHFFFAOYSA-N
MW374.87 g/mol
LogP3.83
Rot. Bonds6

About N-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-4-methyl-3-nitrobenzenesulfonamide

N-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-4-methyl-3-nitrobenzenesulfonamide (PubChem CID 9301949) has the molecular formula C14H15ClN2O4S2 and a molecular weight of 374.87 g/mol. Its IUPAC name is N-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-4-methyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-4-methyl-3-nitrobenzenesulfonamide
PubChem CID9301949
Molecular FormulaC14H15ClN2O4S2
Molecular Weight374.87 g/mol
Exact Mass374.02
IUPAC NameN-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-4-methyl-3-nitrobenzenesulfonamide
SMILESCCN(Cc1ccc(Cl)s1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C14H15ClN2O4S2/c1-3-16(9-11-5-7-14(15)22-11)23(20,21)12-6-4-10(2)13(8-12)17(18)19/h4-8H,3,9H2,1-2H3
InChIKeyMHJUJYKJTIVRFZ-UHFFFAOYSA-N
XLogP3.83
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.87
LogP ≤ 53.83
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-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-4-methyl-3-nitrobenzenesulfonamide?
The IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-4-methyl-3-nitrobenzenesulfonamide (CID 9301949) is N-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-4-methyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-4-methyl-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-4-methyl-3-nitrobenzenesulfonamide is CCN(Cc1ccc(Cl)s1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1.
What is the InChIKey of N-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-4-methyl-3-nitrobenzenesulfonamide?
The InChIKey is MHJUJYKJTIVRFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O4S2/c1-3-16(9-11-5-7-14(15)22-11)23(20,21)12-6-4-10(2)13(8-12)17(18)19/h4-8H,3,9H2,1-2H3.
What are the key properties of N-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-4-methyl-3-nitrobenzenesulfonamide?
N-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-4-methyl-3-nitrobenzenesulfonamide has a molecular weight of 374.87 g/mol, XLogP of 3.83, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-4-methyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 9301949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).