N-[2-[5-[(3-chloro-2-methylphenyl)sulfonylamino]-1,2,4-thiadiazol-3-yl]propyl]butanamide

C16H21ClN4O3S2 — CID 21081432

IUPACN-[2-[5-[(3-chloro-2-methylphenyl)sulfonylamino]-1,2,4-thiadiazol-3-yl]propyl]butanamide
SMILESCCCC(=O)NCC(C)c1nsc(NS(=O)(=O)c2cccc(Cl)c2C)n1
InChIInChI=1S/C16H21ClN4O3S2/c1-4-6-14(22)18-9-10(2)15-19-16(25-20-15)21-26(23,24)13-8-5-7-12(17)11(13)3/h5,7-8,10H,4,6,9H2,1-3H3,(H,18,22)(H,19,20,21)
InChIKeyOWEUOJOIIOTAOV-UHFFFAOYSA-N
MW416.96 g/mol
LogP3.32
Rot. Bonds8

About N-[2-[5-[(3-chloro-2-methylphenyl)sulfonylamino]-1,2,4-thiadiazol-3-yl]propyl]butanamide

N-[2-[5-[(3-chloro-2-methylphenyl)sulfonylamino]-1,2,4-thiadiazol-3-yl]propyl]butanamide (PubChem CID 21081432) has the molecular formula C16H21ClN4O3S2 and a molecular weight of 416.96 g/mol. Its IUPAC name is N-[2-[5-[(3-chloro-2-methylphenyl)sulfonylamino]-1,2,4-thiadiazol-3-yl]propyl]butanamide.

Molecular Properties

Compound NameN-[2-[5-[(3-chloro-2-methylphenyl)sulfonylamino]-1,2,4-thiadiazol-3-yl]propyl]butanamide
PubChem CID21081432
Molecular FormulaC16H21ClN4O3S2
Molecular Weight416.96 g/mol
Exact Mass416.07
IUPAC NameN-[2-[5-[(3-chloro-2-methylphenyl)sulfonylamino]-1,2,4-thiadiazol-3-yl]propyl]butanamide
SMILESCCCC(=O)NCC(C)c1nsc(NS(=O)(=O)c2cccc(Cl)c2C)n1
InChIInChI=1S/C16H21ClN4O3S2/c1-4-6-14(22)18-9-10(2)15-19-16(25-20-15)21-26(23,24)13-8-5-7-12(17)11(13)3/h5,7-8,10H,4,6,9H2,1-3H3,(H,18,22)(H,19,20,21)
InChIKeyOWEUOJOIIOTAOV-UHFFFAOYSA-N
XLogP3.32
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.96
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[5-[(3-chloro-2-methylphenyl)sulfonylamino]-1,2,4-thiadiazol-3-yl]propyl]butanamide?
The IUPAC name of N-[2-[5-[(3-chloro-2-methylphenyl)sulfonylamino]-1,2,4-thiadiazol-3-yl]propyl]butanamide (CID 21081432) is N-[2-[5-[(3-chloro-2-methylphenyl)sulfonylamino]-1,2,4-thiadiazol-3-yl]propyl]butanamide.
What is the SMILES notation for N-[2-[5-[(3-chloro-2-methylphenyl)sulfonylamino]-1,2,4-thiadiazol-3-yl]propyl]butanamide?
The canonical SMILES for N-[2-[5-[(3-chloro-2-methylphenyl)sulfonylamino]-1,2,4-thiadiazol-3-yl]propyl]butanamide is CCCC(=O)NCC(C)c1nsc(NS(=O)(=O)c2cccc(Cl)c2C)n1.
What is the InChIKey of N-[2-[5-[(3-chloro-2-methylphenyl)sulfonylamino]-1,2,4-thiadiazol-3-yl]propyl]butanamide?
The InChIKey is OWEUOJOIIOTAOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN4O3S2/c1-4-6-14(22)18-9-10(2)15-19-16(25-20-15)21-26(23,24)13-8-5-7-12(17)11(13)3/h5,7-8,10H,4,6,9H2,1-3H3,(H,18,22)(H,19,20,21).
What are the key properties of N-[2-[5-[(3-chloro-2-methylphenyl)sulfonylamino]-1,2,4-thiadiazol-3-yl]propyl]butanamide?
N-[2-[5-[(3-chloro-2-methylphenyl)sulfonylamino]-1,2,4-thiadiazol-3-yl]propyl]butanamide has a molecular weight of 416.96 g/mol, XLogP of 3.32, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-[(3-chloro-2-methylphenyl)sulfonylamino]-1,2,4-thiadiazol-3-yl]propyl]butanamide is sourced from PubChem (CID 21081432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).