2,3,6-trichloro-N-pentan-3-yl-5-sulfamoylbenzamide

C12H15Cl3N2O3S — CID 65374079

IUPAC2,3,6-trichloro-N-pentan-3-yl-5-sulfamoylbenzamide
SMILESCCC(CC)NC(=O)c1c(Cl)c(Cl)cc(S(N)(=O)=O)c1Cl
InChIInChI=1S/C12H15Cl3N2O3S/c1-3-6(4-2)17-12(18)9-10(14)7(13)5-8(11(9)15)21(16,19)20/h5-6H,3-4H2,1-2H3,(H,17,18)(H2,16,19,20)
InChIKeyRXOAEYPEZCKYIK-UHFFFAOYSA-N
MW373.69 g/mol
LogP3.21
Rot. Bonds5

About 2,3,6-trichloro-N-pentan-3-yl-5-sulfamoylbenzamide

2,3,6-trichloro-N-pentan-3-yl-5-sulfamoylbenzamide (PubChem CID 65374079) has the molecular formula C12H15Cl3N2O3S and a molecular weight of 373.69 g/mol. Its IUPAC name is 2,3,6-trichloro-N-pentan-3-yl-5-sulfamoylbenzamide.

Molecular Properties

Compound Name2,3,6-trichloro-N-pentan-3-yl-5-sulfamoylbenzamide
PubChem CID65374079
Molecular FormulaC12H15Cl3N2O3S
Molecular Weight373.69 g/mol
Exact Mass371.99
IUPAC Name2,3,6-trichloro-N-pentan-3-yl-5-sulfamoylbenzamide
SMILESCCC(CC)NC(=O)c1c(Cl)c(Cl)cc(S(N)(=O)=O)c1Cl
InChIInChI=1S/C12H15Cl3N2O3S/c1-3-6(4-2)17-12(18)9-10(14)7(13)5-8(11(9)15)21(16,19)20/h5-6H,3-4H2,1-2H3,(H,17,18)(H2,16,19,20)
InChIKeyRXOAEYPEZCKYIK-UHFFFAOYSA-N
XLogP3.21
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.69
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

butan-2-yl 2,3,6-trichloro-5-sulfamoylbenzoate
CID 65381824
4-bromo-3-chloro-N-pentan-3-yl-5-sulfamoylbenzamide
CID 81291212
2,3,6-trichloro-N-cyclopropyl-5-sulfamoylbenzamide
CID 65375569
2,3-dichloro-5-(pentan-3-ylcarbamoyl)benzenesulfonyl chloride
CID 65372770
2,4-dichloro-N-hexan-3-yl-5-sulfamoylbenzamide
CID 63297293
3,4-dichloro-N-propan-2-yl-5-sulfamoylbenzamide
CID 65375550
4-bromo-2-chloro-N-hexan-3-yl-5-sulfamoylbenzamide
CID 65386333
2,4-dichloro-N-(1-methoxybutan-2-yl)-5-sulfamoylbenzamide
CID 64688965
2,4-dichloro-5-(pentan-3-ylcarbamoyl)benzenesulfonyl chloride
CID 65370659
5-bromo-2-methyl-N-pentan-3-yl-3-sulfamoylbenzamide
CID 65373125
5-bromo-N-butan-2-yl-2-chloro-3-sulfamoylbenzamide
CID 65373817
3,4-dichloro-N-(2,2-dimethylbutyl)-5-sulfamoylbenzamide
CID 103465720

Frequently Asked Questions

What is the IUPAC name of 2,3,6-trichloro-N-pentan-3-yl-5-sulfamoylbenzamide?
The IUPAC name of 2,3,6-trichloro-N-pentan-3-yl-5-sulfamoylbenzamide (CID 65374079) is 2,3,6-trichloro-N-pentan-3-yl-5-sulfamoylbenzamide.
What is the SMILES notation for 2,3,6-trichloro-N-pentan-3-yl-5-sulfamoylbenzamide?
The canonical SMILES for 2,3,6-trichloro-N-pentan-3-yl-5-sulfamoylbenzamide is CCC(CC)NC(=O)c1c(Cl)c(Cl)cc(S(N)(=O)=O)c1Cl.
What is the InChIKey of 2,3,6-trichloro-N-pentan-3-yl-5-sulfamoylbenzamide?
The InChIKey is RXOAEYPEZCKYIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl3N2O3S/c1-3-6(4-2)17-12(18)9-10(14)7(13)5-8(11(9)15)21(16,19)20/h5-6H,3-4H2,1-2H3,(H,17,18)(H2,16,19,20).
What are the key properties of 2,3,6-trichloro-N-pentan-3-yl-5-sulfamoylbenzamide?
2,3,6-trichloro-N-pentan-3-yl-5-sulfamoylbenzamide has a molecular weight of 373.69 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,6-trichloro-N-pentan-3-yl-5-sulfamoylbenzamide is sourced from PubChem (CID 65374079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).