4-chloro-3-(dimethylsulfamoyl)-N-(5-octyl-1,3,4-thiadiazol-2-yl)benzamide

C19H27ClN4O3S2 — CID 55378023

IUPAC4-chloro-3-(dimethylsulfamoyl)-N-(5-octyl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCCCCCCCCc1nnc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N(C)C)c2)s1
InChIInChI=1S/C19H27ClN4O3S2/c1-4-5-6-7-8-9-10-17-22-23-19(28-17)21-18(25)14-11-12-15(20)16(13-14)29(26,27)24(2)3/h11-13H,4-10H2,1-3H3,(H,21,23,25)
InChIKeyLTTWCQDIDPYQMJ-UHFFFAOYSA-N
MW459.04 g/mol
LogP4.60
Rot. Bonds11

About 4-chloro-3-(dimethylsulfamoyl)-N-(5-octyl-1,3,4-thiadiazol-2-yl)benzamide

4-chloro-3-(dimethylsulfamoyl)-N-(5-octyl-1,3,4-thiadiazol-2-yl)benzamide (PubChem CID 55378023) has the molecular formula C19H27ClN4O3S2 and a molecular weight of 459.04 g/mol. Its IUPAC name is 4-chloro-3-(dimethylsulfamoyl)-N-(5-octyl-1,3,4-thiadiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-chloro-3-(dimethylsulfamoyl)-N-(5-octyl-1,3,4-thiadiazol-2-yl)benzamide
PubChem CID55378023
Molecular FormulaC19H27ClN4O3S2
Molecular Weight459.04 g/mol
Exact Mass458.12
IUPAC Name4-chloro-3-(dimethylsulfamoyl)-N-(5-octyl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCCCCCCCCc1nnc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N(C)C)c2)s1
InChIInChI=1S/C19H27ClN4O3S2/c1-4-5-6-7-8-9-10-17-22-23-19(28-17)21-18(25)14-11-12-15(20)16(13-14)29(26,27)24(2)3/h11-13H,4-10H2,1-3H3,(H,21,23,25)
InChIKeyLTTWCQDIDPYQMJ-UHFFFAOYSA-N
XLogP4.60
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.04
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(5-butyl-1,3,4-thiadiazol-2-yl)-4-chloro-3-[(4-ethoxyphenyl)sulfamoyl]benzamide
CID 30584497
3,4-dimethoxy-N-(5-octyl-1,3,4-thiadiazol-2-yl)benzamide
CID 46551224
3-(diethylsulfamoyl)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)benzamide
CID 8839583
4-(methanesulfonamido)-N-(5-octyl-1,3,4-thiadiazol-2-yl)benzamide
CID 46550915
3-chloro-N-(5-pentyl-1,3,4-thiadiazol-2-yl)thiophene-2-carboxamide
CID 134700188
N-butyl-4-chloro-3-(dimethylsulfamoyl)benzamide
CID 35709594
9-oxo-N-(5-pentyl-1,3,4-thiadiazol-2-yl)fluorene-2-carboxamide
CID 24617419
4-methoxy-N-(5-octyl-1,3,4-thiadiazol-2-yl)benzamide
CID 3099855
butane;3-fluoro-N-(5-hexyl-1,3,4-thiadiazol-2-yl)benzamide
CID 169248406
3-amino-N-(5-pentyl-1,3,4-thiadiazol-2-yl)benzamide
CID 119679154
4-(difluoromethylsulfonyl)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)benzamide
CID 8839573
N-[2-[(5-butyl-1,3,4-thiadiazol-2-yl)carbamoylamino]ethyl]-3,4-dichlorobenzamide
CID 86987400

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(dimethylsulfamoyl)-N-(5-octyl-1,3,4-thiadiazol-2-yl)benzamide?
The IUPAC name of 4-chloro-3-(dimethylsulfamoyl)-N-(5-octyl-1,3,4-thiadiazol-2-yl)benzamide (CID 55378023) is 4-chloro-3-(dimethylsulfamoyl)-N-(5-octyl-1,3,4-thiadiazol-2-yl)benzamide.
What is the SMILES notation for 4-chloro-3-(dimethylsulfamoyl)-N-(5-octyl-1,3,4-thiadiazol-2-yl)benzamide?
The canonical SMILES for 4-chloro-3-(dimethylsulfamoyl)-N-(5-octyl-1,3,4-thiadiazol-2-yl)benzamide is CCCCCCCCc1nnc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N(C)C)c2)s1.
What is the InChIKey of 4-chloro-3-(dimethylsulfamoyl)-N-(5-octyl-1,3,4-thiadiazol-2-yl)benzamide?
The InChIKey is LTTWCQDIDPYQMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClN4O3S2/c1-4-5-6-7-8-9-10-17-22-23-19(28-17)21-18(25)14-11-12-15(20)16(13-14)29(26,27)24(2)3/h11-13H,4-10H2,1-3H3,(H,21,23,25).
What are the key properties of 4-chloro-3-(dimethylsulfamoyl)-N-(5-octyl-1,3,4-thiadiazol-2-yl)benzamide?
4-chloro-3-(dimethylsulfamoyl)-N-(5-octyl-1,3,4-thiadiazol-2-yl)benzamide has a molecular weight of 459.04 g/mol, XLogP of 4.60, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(dimethylsulfamoyl)-N-(5-octyl-1,3,4-thiadiazol-2-yl)benzamide is sourced from PubChem (CID 55378023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).