4-methyl-N-[(5S)-2-methyl-5,6,7,8-tetrahydroquinazolin-5-yl]benzenesulfonamide

C16H19N3O2S — CID 95740817

IUPAC4-methyl-N-[(5S)-2-methyl-5,6,7,8-tetrahydroquinazolin-5-yl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@H]2CCCc3nc(C)ncc32)cc1
InChIInChI=1S/C16H19N3O2S/c1-11-6-8-13(9-7-11)22(20,21)19-16-5-3-4-15-14(16)10-17-12(2)18-15/h6-10,16,19H,3-5H2,1-2H3/t16-/m0/s1
InChIKeyLRHOMPIXABLSKD-INIZCTEOSA-N
MW317.41 g/mol
LogP2.45
Rot. Bonds3

About 4-methyl-N-[(5S)-2-methyl-5,6,7,8-tetrahydroquinazolin-5-yl]benzenesulfonamide

4-methyl-N-[(5S)-2-methyl-5,6,7,8-tetrahydroquinazolin-5-yl]benzenesulfonamide (PubChem CID 95740817) has the molecular formula C16H19N3O2S and a molecular weight of 317.41 g/mol. Its IUPAC name is 4-methyl-N-[(5S)-2-methyl-5,6,7,8-tetrahydroquinazolin-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[(5S)-2-methyl-5,6,7,8-tetrahydroquinazolin-5-yl]benzenesulfonamide
PubChem CID95740817
Molecular FormulaC16H19N3O2S
Molecular Weight317.41 g/mol
Exact Mass317.12
IUPAC Name4-methyl-N-[(5S)-2-methyl-5,6,7,8-tetrahydroquinazolin-5-yl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@H]2CCCc3nc(C)ncc32)cc1
InChIInChI=1S/C16H19N3O2S/c1-11-6-8-13(9-7-11)22(20,21)19-16-5-3-4-15-14(16)10-17-12(2)18-15/h6-10,16,19H,3-5H2,1-2H3/t16-/m0/s1
InChIKeyLRHOMPIXABLSKD-INIZCTEOSA-N
XLogP2.45
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(5S)-2-methyl-5,6,7,8-tetrahydroquinazolin-5-yl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[(5S)-2-methyl-5,6,7,8-tetrahydroquinazolin-5-yl]benzenesulfonamide (CID 95740817) is 4-methyl-N-[(5S)-2-methyl-5,6,7,8-tetrahydroquinazolin-5-yl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[(5S)-2-methyl-5,6,7,8-tetrahydroquinazolin-5-yl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[(5S)-2-methyl-5,6,7,8-tetrahydroquinazolin-5-yl]benzenesulfonamide is Cc1ccc(S(=O)(=O)N[C@H]2CCCc3nc(C)ncc32)cc1.
What is the InChIKey of 4-methyl-N-[(5S)-2-methyl-5,6,7,8-tetrahydroquinazolin-5-yl]benzenesulfonamide?
The InChIKey is LRHOMPIXABLSKD-INIZCTEOSA-N. The full InChI is InChI=1S/C16H19N3O2S/c1-11-6-8-13(9-7-11)22(20,21)19-16-5-3-4-15-14(16)10-17-12(2)18-15/h6-10,16,19H,3-5H2,1-2H3/t16-/m0/s1.
What are the key properties of 4-methyl-N-[(5S)-2-methyl-5,6,7,8-tetrahydroquinazolin-5-yl]benzenesulfonamide?
4-methyl-N-[(5S)-2-methyl-5,6,7,8-tetrahydroquinazolin-5-yl]benzenesulfonamide has a molecular weight of 317.41 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(5S)-2-methyl-5,6,7,8-tetrahydroquinazolin-5-yl]benzenesulfonamide is sourced from PubChem (CID 95740817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).