3-chloro-2-methyl-N-[4-[(4-methyloxan-4-yl)methyl]-1,3-thiazol-2-yl]benzenesulfonamide

C17H21ClN2O3S2 — CID 11560410

IUPAC3-chloro-2-methyl-N-[4-[(4-methyloxan-4-yl)methyl]-1,3-thiazol-2-yl]benzenesulfonamide
SMILESCc1c(Cl)cccc1S(=O)(=O)Nc1nc(CC2(C)CCOCC2)cs1
InChIInChI=1S/C17H21ClN2O3S2/c1-12-14(18)4-3-5-15(12)25(21,22)20-16-19-13(11-24-16)10-17(2)6-8-23-9-7-17/h3-5,11H,6-10H2,1-2H3,(H,19,20)
InChIKeyYDPAQELDBKPASA-UHFFFAOYSA-N
MW400.95 g/mol
LogP4.26
Rot. Bonds5

About 3-chloro-2-methyl-N-[4-[(4-methyloxan-4-yl)methyl]-1,3-thiazol-2-yl]benzenesulfonamide

3-chloro-2-methyl-N-[4-[(4-methyloxan-4-yl)methyl]-1,3-thiazol-2-yl]benzenesulfonamide (PubChem CID 11560410) has the molecular formula C17H21ClN2O3S2 and a molecular weight of 400.95 g/mol. Its IUPAC name is 3-chloro-2-methyl-N-[4-[(4-methyloxan-4-yl)methyl]-1,3-thiazol-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-2-methyl-N-[4-[(4-methyloxan-4-yl)methyl]-1,3-thiazol-2-yl]benzenesulfonamide
PubChem CID11560410
Molecular FormulaC17H21ClN2O3S2
Molecular Weight400.95 g/mol
Exact Mass400.07
IUPAC Name3-chloro-2-methyl-N-[4-[(4-methyloxan-4-yl)methyl]-1,3-thiazol-2-yl]benzenesulfonamide
SMILESCc1c(Cl)cccc1S(=O)(=O)Nc1nc(CC2(C)CCOCC2)cs1
InChIInChI=1S/C17H21ClN2O3S2/c1-12-14(18)4-3-5-15(12)25(21,22)20-16-19-13(11-24-16)10-17(2)6-8-23-9-7-17/h3-5,11H,6-10H2,1-2H3,(H,19,20)
InChIKeyYDPAQELDBKPASA-UHFFFAOYSA-N
XLogP4.26
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.95
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-methyl-N-[4-[(4-methyloxan-4-yl)methyl]-1,3-thiazol-2-yl]benzenesulfonamide?
The IUPAC name of 3-chloro-2-methyl-N-[4-[(4-methyloxan-4-yl)methyl]-1,3-thiazol-2-yl]benzenesulfonamide (CID 11560410) is 3-chloro-2-methyl-N-[4-[(4-methyloxan-4-yl)methyl]-1,3-thiazol-2-yl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-2-methyl-N-[4-[(4-methyloxan-4-yl)methyl]-1,3-thiazol-2-yl]benzenesulfonamide?
The canonical SMILES for 3-chloro-2-methyl-N-[4-[(4-methyloxan-4-yl)methyl]-1,3-thiazol-2-yl]benzenesulfonamide is Cc1c(Cl)cccc1S(=O)(=O)Nc1nc(CC2(C)CCOCC2)cs1.
What is the InChIKey of 3-chloro-2-methyl-N-[4-[(4-methyloxan-4-yl)methyl]-1,3-thiazol-2-yl]benzenesulfonamide?
The InChIKey is YDPAQELDBKPASA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2O3S2/c1-12-14(18)4-3-5-15(12)25(21,22)20-16-19-13(11-24-16)10-17(2)6-8-23-9-7-17/h3-5,11H,6-10H2,1-2H3,(H,19,20).
What are the key properties of 3-chloro-2-methyl-N-[4-[(4-methyloxan-4-yl)methyl]-1,3-thiazol-2-yl]benzenesulfonamide?
3-chloro-2-methyl-N-[4-[(4-methyloxan-4-yl)methyl]-1,3-thiazol-2-yl]benzenesulfonamide has a molecular weight of 400.95 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-methyl-N-[4-[(4-methyloxan-4-yl)methyl]-1,3-thiazol-2-yl]benzenesulfonamide is sourced from PubChem (CID 11560410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).