N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzenesulfonamide

C16H15N3O3S2 — CID 2177065

IUPACN-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzenesulfonamide
SMILESCOc1ccc(Cc2nnc(NS(=O)(=O)c3ccccc3)s2)cc1
InChIInChI=1S/C16H15N3O3S2/c1-22-13-9-7-12(8-10-13)11-15-17-18-16(23-15)19-24(20,21)14-5-3-2-4-6-14/h2-10H,11H2,1H3,(H,18,19)
InChIKeyQCXWBMZVLJCKHF-UHFFFAOYSA-N
MW361.45 g/mol
LogP2.94
Rot. Bonds6

About N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzenesulfonamide

N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzenesulfonamide (PubChem CID 2177065) has the molecular formula C16H15N3O3S2 and a molecular weight of 361.45 g/mol. Its IUPAC name is N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzenesulfonamide
PubChem CID2177065
Molecular FormulaC16H15N3O3S2
Molecular Weight361.45 g/mol
Exact Mass361.06
IUPAC NameN-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzenesulfonamide
SMILESCOc1ccc(Cc2nnc(NS(=O)(=O)c3ccccc3)s2)cc1
InChIInChI=1S/C16H15N3O3S2/c1-22-13-9-7-12(8-10-13)11-15-17-18-16(23-15)19-24(20,21)14-5-3-2-4-6-14/h2-10H,11H2,1H3,(H,18,19)
InChIKeyQCXWBMZVLJCKHF-UHFFFAOYSA-N
XLogP2.94
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzenesulfonamide?
The IUPAC name of N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzenesulfonamide (CID 2177065) is N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzenesulfonamide.
What is the SMILES notation for N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzenesulfonamide?
The canonical SMILES for N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzenesulfonamide is COc1ccc(Cc2nnc(NS(=O)(=O)c3ccccc3)s2)cc1.
What is the InChIKey of N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzenesulfonamide?
The InChIKey is QCXWBMZVLJCKHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3S2/c1-22-13-9-7-12(8-10-13)11-15-17-18-16(23-15)19-24(20,21)14-5-3-2-4-6-14/h2-10H,11H2,1H3,(H,18,19).
What are the key properties of N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzenesulfonamide?
N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzenesulfonamide has a molecular weight of 361.45 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzenesulfonamide is sourced from PubChem (CID 2177065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).