N-[4-(4-fluorophenyl)-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfonylmethyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide

C19H22FN5O4S3 — CID 54575554

IUPACN-[4-(4-fluorophenyl)-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfonylmethyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide
SMILESCc1nnc(S(=O)(=O)Cc2c(-c3ccc(F)cc3)nc(N(C)S(C)(=O)=O)nc2C(C)C)s1
InChIInChI=1S/C19H22FN5O4S3/c1-11(2)16-15(10-32(28,29)19-24-23-12(3)30-19)17(13-6-8-14(20)9-7-13)22-18(21-16)25(4)31(5,26)27/h6-9,11H,10H2,1-5H3
InChIKeyVZXLSOYAODBYQL-UHFFFAOYSA-N
MW499.62 g/mol
LogP2.94
Rot. Bonds7

About N-[4-(4-fluorophenyl)-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfonylmethyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide

N-[4-(4-fluorophenyl)-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfonylmethyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide (PubChem CID 54575554) has the molecular formula C19H22FN5O4S3 and a molecular weight of 499.62 g/mol. Its IUPAC name is N-[4-(4-fluorophenyl)-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfonylmethyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[4-(4-fluorophenyl)-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfonylmethyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide
PubChem CID54575554
Molecular FormulaC19H22FN5O4S3
Molecular Weight499.62 g/mol
Exact Mass499.08
IUPAC NameN-[4-(4-fluorophenyl)-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfonylmethyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide
SMILESCc1nnc(S(=O)(=O)Cc2c(-c3ccc(F)cc3)nc(N(C)S(C)(=O)=O)nc2C(C)C)s1
InChIInChI=1S/C19H22FN5O4S3/c1-11(2)16-15(10-32(28,29)19-24-23-12(3)30-19)17(13-6-8-14(20)9-7-13)22-18(21-16)25(4)31(5,26)27/h6-9,11H,10H2,1-5H3
InChIKeyVZXLSOYAODBYQL-UHFFFAOYSA-N
XLogP2.94
TPSA123.08 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.62
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-fluorophenyl)-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfonylmethyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide?
The IUPAC name of N-[4-(4-fluorophenyl)-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfonylmethyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide (CID 54575554) is N-[4-(4-fluorophenyl)-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfonylmethyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[4-(4-fluorophenyl)-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfonylmethyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[4-(4-fluorophenyl)-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfonylmethyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide is Cc1nnc(S(=O)(=O)Cc2c(-c3ccc(F)cc3)nc(N(C)S(C)(=O)=O)nc2C(C)C)s1.
What is the InChIKey of N-[4-(4-fluorophenyl)-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfonylmethyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide?
The InChIKey is VZXLSOYAODBYQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN5O4S3/c1-11(2)16-15(10-32(28,29)19-24-23-12(3)30-19)17(13-6-8-14(20)9-7-13)22-18(21-16)25(4)31(5,26)27/h6-9,11H,10H2,1-5H3.
What are the key properties of N-[4-(4-fluorophenyl)-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfonylmethyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide?
N-[4-(4-fluorophenyl)-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfonylmethyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide has a molecular weight of 499.62 g/mol, XLogP of 2.94, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-fluorophenyl)-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfonylmethyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 54575554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).