1-(1,2-benzoxazol-3-yl)-N-[4-(5-chloropyrimidin-2-yl)oxycyclohexyl]methanesulfonamide

C18H19ClN4O4S — CID 90634113

IUPAC1-(1,2-benzoxazol-3-yl)-N-[4-(5-chloropyrimidin-2-yl)oxycyclohexyl]methanesulfonamide
SMILESO=S(=O)(Cc1noc2ccccc12)NC1CCC(Oc2ncc(Cl)cn2)CC1
InChIInChI=1S/C18H19ClN4O4S/c19-12-9-20-18(21-10-12)26-14-7-5-13(6-8-14)23-28(24,25)11-16-15-3-1-2-4-17(15)27-22-16/h1-4,9-10,13-14,23H,5-8,11H2
InChIKeyQEDSHWVOFMNAQN-UHFFFAOYSA-N
MW422.89 g/mol
LogP3.08
Rot. Bonds6

About 1-(1,2-benzoxazol-3-yl)-N-[4-(5-chloropyrimidin-2-yl)oxycyclohexyl]methanesulfonamide

1-(1,2-benzoxazol-3-yl)-N-[4-(5-chloropyrimidin-2-yl)oxycyclohexyl]methanesulfonamide (PubChem CID 90634113) has the molecular formula C18H19ClN4O4S and a molecular weight of 422.89 g/mol. Its IUPAC name is 1-(1,2-benzoxazol-3-yl)-N-[4-(5-chloropyrimidin-2-yl)oxycyclohexyl]methanesulfonamide.

Molecular Properties

Compound Name1-(1,2-benzoxazol-3-yl)-N-[4-(5-chloropyrimidin-2-yl)oxycyclohexyl]methanesulfonamide
PubChem CID90634113
Molecular FormulaC18H19ClN4O4S
Molecular Weight422.89 g/mol
Exact Mass422.08
IUPAC Name1-(1,2-benzoxazol-3-yl)-N-[4-(5-chloropyrimidin-2-yl)oxycyclohexyl]methanesulfonamide
SMILESO=S(=O)(Cc1noc2ccccc12)NC1CCC(Oc2ncc(Cl)cn2)CC1
InChIInChI=1S/C18H19ClN4O4S/c19-12-9-20-18(21-10-12)26-14-7-5-13(6-8-14)23-28(24,25)11-16-15-3-1-2-4-17(15)27-22-16/h1-4,9-10,13-14,23H,5-8,11H2
InChIKeyQEDSHWVOFMNAQN-UHFFFAOYSA-N
XLogP3.08
TPSA107.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.89
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(1,2-benzoxazol-3-yl)-N-[4-(5-chloropyrimidin-2-yl)oxycyclohexyl]methanesulfonamide?
The IUPAC name of 1-(1,2-benzoxazol-3-yl)-N-[4-(5-chloropyrimidin-2-yl)oxycyclohexyl]methanesulfonamide (CID 90634113) is 1-(1,2-benzoxazol-3-yl)-N-[4-(5-chloropyrimidin-2-yl)oxycyclohexyl]methanesulfonamide.
What is the SMILES notation for 1-(1,2-benzoxazol-3-yl)-N-[4-(5-chloropyrimidin-2-yl)oxycyclohexyl]methanesulfonamide?
The canonical SMILES for 1-(1,2-benzoxazol-3-yl)-N-[4-(5-chloropyrimidin-2-yl)oxycyclohexyl]methanesulfonamide is O=S(=O)(Cc1noc2ccccc12)NC1CCC(Oc2ncc(Cl)cn2)CC1.
What is the InChIKey of 1-(1,2-benzoxazol-3-yl)-N-[4-(5-chloropyrimidin-2-yl)oxycyclohexyl]methanesulfonamide?
The InChIKey is QEDSHWVOFMNAQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4O4S/c19-12-9-20-18(21-10-12)26-14-7-5-13(6-8-14)23-28(24,25)11-16-15-3-1-2-4-17(15)27-22-16/h1-4,9-10,13-14,23H,5-8,11H2.
What are the key properties of 1-(1,2-benzoxazol-3-yl)-N-[4-(5-chloropyrimidin-2-yl)oxycyclohexyl]methanesulfonamide?
1-(1,2-benzoxazol-3-yl)-N-[4-(5-chloropyrimidin-2-yl)oxycyclohexyl]methanesulfonamide has a molecular weight of 422.89 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2-benzoxazol-3-yl)-N-[4-(5-chloropyrimidin-2-yl)oxycyclohexyl]methanesulfonamide is sourced from PubChem (CID 90634113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).