N-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)methyl]-3-methoxy-5-methylsulfonylaniline

C14H17N3O3S2 — CID 167808569

IUPACN-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)methyl]-3-methoxy-5-methylsulfonylaniline
SMILESCOc1cc(NCc2nnc(C3CC3)s2)cc(S(C)(=O)=O)c1
InChIInChI=1S/C14H17N3O3S2/c1-20-11-5-10(6-12(7-11)22(2,18)19)15-8-13-16-17-14(21-13)9-3-4-9/h5-7,9,15H,3-4,8H2,1-2H3
InChIKeyLHNJLSFEDRMZNN-UHFFFAOYSA-N
MW339.44 g/mol
LogP2.44
Rot. Bonds6

About N-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)methyl]-3-methoxy-5-methylsulfonylaniline

N-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)methyl]-3-methoxy-5-methylsulfonylaniline (PubChem CID 167808569) has the molecular formula C14H17N3O3S2 and a molecular weight of 339.44 g/mol. Its IUPAC name is N-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)methyl]-3-methoxy-5-methylsulfonylaniline.

Molecular Properties

Compound NameN-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)methyl]-3-methoxy-5-methylsulfonylaniline
PubChem CID167808569
Molecular FormulaC14H17N3O3S2
Molecular Weight339.44 g/mol
Exact Mass339.07
IUPAC NameN-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)methyl]-3-methoxy-5-methylsulfonylaniline
SMILESCOc1cc(NCc2nnc(C3CC3)s2)cc(S(C)(=O)=O)c1
InChIInChI=1S/C14H17N3O3S2/c1-20-11-5-10(6-12(7-11)22(2,18)19)15-8-13-16-17-14(21-13)9-3-4-9/h5-7,9,15H,3-4,8H2,1-2H3
InChIKeyLHNJLSFEDRMZNN-UHFFFAOYSA-N
XLogP2.44
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)methyl]-3-methoxy-5-methylsulfonylaniline?
The IUPAC name of N-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)methyl]-3-methoxy-5-methylsulfonylaniline (CID 167808569) is N-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)methyl]-3-methoxy-5-methylsulfonylaniline.
What is the SMILES notation for N-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)methyl]-3-methoxy-5-methylsulfonylaniline?
The canonical SMILES for N-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)methyl]-3-methoxy-5-methylsulfonylaniline is COc1cc(NCc2nnc(C3CC3)s2)cc(S(C)(=O)=O)c1.
What is the InChIKey of N-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)methyl]-3-methoxy-5-methylsulfonylaniline?
The InChIKey is LHNJLSFEDRMZNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3S2/c1-20-11-5-10(6-12(7-11)22(2,18)19)15-8-13-16-17-14(21-13)9-3-4-9/h5-7,9,15H,3-4,8H2,1-2H3.
What are the key properties of N-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)methyl]-3-methoxy-5-methylsulfonylaniline?
N-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)methyl]-3-methoxy-5-methylsulfonylaniline has a molecular weight of 339.44 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)methyl]-3-methoxy-5-methylsulfonylaniline is sourced from PubChem (CID 167808569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).