N-[[6-chloro-3-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-2-methylsulfanylphenyl]methyl]-N-methylmethanesulfonamide

C17H19ClN2O4S2 — CID 54015446

IUPACN-[[6-chloro-3-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-2-methylsulfanylphenyl]methyl]-N-methylmethanesulfonamide
SMILESCSc1c(C(=O)c2cnoc2C2CC2)ccc(Cl)c1CN(C)S(C)(=O)=O
InChIInChI=1S/C17H19ClN2O4S2/c1-20(26(3,22)23)9-13-14(18)7-6-11(17(13)25-2)15(21)12-8-19-24-16(12)10-4-5-10/h6-8,10H,4-5,9H2,1-3H3
InChIKeyKVHSENBMYOAVLX-UHFFFAOYSA-N
MW414.94 g/mol
LogP3.55
Rot. Bonds7

About N-[[6-chloro-3-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-2-methylsulfanylphenyl]methyl]-N-methylmethanesulfonamide

N-[[6-chloro-3-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-2-methylsulfanylphenyl]methyl]-N-methylmethanesulfonamide (PubChem CID 54015446) has the molecular formula C17H19ClN2O4S2 and a molecular weight of 414.94 g/mol. Its IUPAC name is N-[[6-chloro-3-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-2-methylsulfanylphenyl]methyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[[6-chloro-3-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-2-methylsulfanylphenyl]methyl]-N-methylmethanesulfonamide
PubChem CID54015446
Molecular FormulaC17H19ClN2O4S2
Molecular Weight414.94 g/mol
Exact Mass414.05
IUPAC NameN-[[6-chloro-3-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-2-methylsulfanylphenyl]methyl]-N-methylmethanesulfonamide
SMILESCSc1c(C(=O)c2cnoc2C2CC2)ccc(Cl)c1CN(C)S(C)(=O)=O
InChIInChI=1S/C17H19ClN2O4S2/c1-20(26(3,22)23)9-13-14(18)7-6-11(17(13)25-2)15(21)12-8-19-24-16(12)10-4-5-10/h6-8,10H,4-5,9H2,1-3H3
InChIKeyKVHSENBMYOAVLX-UHFFFAOYSA-N
XLogP3.55
TPSA80.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.94
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[6-chloro-3-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-2-methylsulfanylphenyl]methyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[[6-chloro-3-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-2-methylsulfanylphenyl]methyl]-N-methylmethanesulfonamide (CID 54015446) is N-[[6-chloro-3-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-2-methylsulfanylphenyl]methyl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[[6-chloro-3-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-2-methylsulfanylphenyl]methyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[[6-chloro-3-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-2-methylsulfanylphenyl]methyl]-N-methylmethanesulfonamide is CSc1c(C(=O)c2cnoc2C2CC2)ccc(Cl)c1CN(C)S(C)(=O)=O.
What is the InChIKey of N-[[6-chloro-3-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-2-methylsulfanylphenyl]methyl]-N-methylmethanesulfonamide?
The InChIKey is KVHSENBMYOAVLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O4S2/c1-20(26(3,22)23)9-13-14(18)7-6-11(17(13)25-2)15(21)12-8-19-24-16(12)10-4-5-10/h6-8,10H,4-5,9H2,1-3H3.
What are the key properties of N-[[6-chloro-3-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-2-methylsulfanylphenyl]methyl]-N-methylmethanesulfonamide?
N-[[6-chloro-3-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-2-methylsulfanylphenyl]methyl]-N-methylmethanesulfonamide has a molecular weight of 414.94 g/mol, XLogP of 3.55, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-chloro-3-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-2-methylsulfanylphenyl]methyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 54015446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).