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

C17H19ClN2O6S2 — CID 54127088

IUPACN-[[6-chloro-3-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-2-methylsulfonylphenyl]methyl]-N-methylmethanesulfonamide
SMILESCN(Cc1c(Cl)ccc(C(=O)c2cnoc2C2CC2)c1S(C)(=O)=O)S(C)(=O)=O
InChIInChI=1S/C17H19ClN2O6S2/c1-20(28(3,24)25)9-13-14(18)7-6-11(17(13)27(2,22)23)15(21)12-8-19-26-16(12)10-4-5-10/h6-8,10H,4-5,9H2,1-3H3
InChIKeyNRSNKMJLHYRLTO-UHFFFAOYSA-N
MW446.93 g/mol
LogP2.23
Rot. Bonds7

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

N-[[6-chloro-3-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-2-methylsulfonylphenyl]methyl]-N-methylmethanesulfonamide (PubChem CID 54127088) has the molecular formula C17H19ClN2O6S2 and a molecular weight of 446.93 g/mol. Its IUPAC name is N-[[6-chloro-3-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-2-methylsulfonylphenyl]methyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[[6-chloro-3-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-2-methylsulfonylphenyl]methyl]-N-methylmethanesulfonamide
PubChem CID54127088
Molecular FormulaC17H19ClN2O6S2
Molecular Weight446.93 g/mol
Exact Mass446.04
IUPAC NameN-[[6-chloro-3-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-2-methylsulfonylphenyl]methyl]-N-methylmethanesulfonamide
SMILESCN(Cc1c(Cl)ccc(C(=O)c2cnoc2C2CC2)c1S(C)(=O)=O)S(C)(=O)=O
InChIInChI=1S/C17H19ClN2O6S2/c1-20(28(3,24)25)9-13-14(18)7-6-11(17(13)27(2,22)23)15(21)12-8-19-26-16(12)10-4-5-10/h6-8,10H,4-5,9H2,1-3H3
InChIKeyNRSNKMJLHYRLTO-UHFFFAOYSA-N
XLogP2.23
TPSA114.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.93
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

CID 15452203
CID 15452203
CID 53862107
CID 53862107
CID 54095725
CID 54095725
CID 54197933
CID 54197933
CID 54371160
CID 54371160
CID 54536635
CID 54536635
CID 67779421
CID 67779421
CID 15452204
CID 15452204
CID 15452214
CID 15452214
CID 15452224
CID 15452224
CID 15452225
CID 15452225
CID 18950239
CID 18950239

Frequently Asked Questions

What is the IUPAC name of N-[[6-chloro-3-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-2-methylsulfonylphenyl]methyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[[6-chloro-3-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-2-methylsulfonylphenyl]methyl]-N-methylmethanesulfonamide (CID 54127088) is N-[[6-chloro-3-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-2-methylsulfonylphenyl]methyl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[[6-chloro-3-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-2-methylsulfonylphenyl]methyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[[6-chloro-3-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-2-methylsulfonylphenyl]methyl]-N-methylmethanesulfonamide is CN(Cc1c(Cl)ccc(C(=O)c2cnoc2C2CC2)c1S(C)(=O)=O)S(C)(=O)=O.
What is the InChIKey of N-[[6-chloro-3-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-2-methylsulfonylphenyl]methyl]-N-methylmethanesulfonamide?
The InChIKey is NRSNKMJLHYRLTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O6S2/c1-20(28(3,24)25)9-13-14(18)7-6-11(17(13)27(2,22)23)15(21)12-8-19-26-16(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-methylsulfonylphenyl]methyl]-N-methylmethanesulfonamide?
N-[[6-chloro-3-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-2-methylsulfonylphenyl]methyl]-N-methylmethanesulfonamide has a molecular weight of 446.93 g/mol, XLogP of 2.23, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-chloro-3-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-2-methylsulfonylphenyl]methyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 54127088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).