N-[2-[[2-(3-chlorophenyl)-5,6,7,8-tetrahydroquinazolin-4-yl]amino]ethyl]methanesulfonamide

C17H21ClN4O2S — CID 133349112

IUPACN-[2-[[2-(3-chlorophenyl)-5,6,7,8-tetrahydroquinazolin-4-yl]amino]ethyl]methanesulfonamide
SMILESCS(=O)(=O)NCCNc1nc(-c2cccc(Cl)c2)nc2c1CCCC2
InChIInChI=1S/C17H21ClN4O2S/c1-25(23,24)20-10-9-19-17-14-7-2-3-8-15(14)21-16(22-17)12-5-4-6-13(18)11-12/h4-6,11,20H,2-3,7-10H2,1H3,(H,19,21,22)
InChIKeyFSNZTOSFSVJRGJ-UHFFFAOYSA-N
MW380.90 g/mol
LogP2.64
Rot. Bonds6

About N-[2-[[2-(3-chlorophenyl)-5,6,7,8-tetrahydroquinazolin-4-yl]amino]ethyl]methanesulfonamide

N-[2-[[2-(3-chlorophenyl)-5,6,7,8-tetrahydroquinazolin-4-yl]amino]ethyl]methanesulfonamide (PubChem CID 133349112) has the molecular formula C17H21ClN4O2S and a molecular weight of 380.90 g/mol. Its IUPAC name is N-[2-[[2-(3-chlorophenyl)-5,6,7,8-tetrahydroquinazolin-4-yl]amino]ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[[2-(3-chlorophenyl)-5,6,7,8-tetrahydroquinazolin-4-yl]amino]ethyl]methanesulfonamide
PubChem CID133349112
Molecular FormulaC17H21ClN4O2S
Molecular Weight380.90 g/mol
Exact Mass380.11
IUPAC NameN-[2-[[2-(3-chlorophenyl)-5,6,7,8-tetrahydroquinazolin-4-yl]amino]ethyl]methanesulfonamide
SMILESCS(=O)(=O)NCCNc1nc(-c2cccc(Cl)c2)nc2c1CCCC2
InChIInChI=1S/C17H21ClN4O2S/c1-25(23,24)20-10-9-19-17-14-7-2-3-8-15(14)21-16(22-17)12-5-4-6-13(18)11-12/h4-6,11,20H,2-3,7-10H2,1H3,(H,19,21,22)
InChIKeyFSNZTOSFSVJRGJ-UHFFFAOYSA-N
XLogP2.64
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.90
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-(3-chlorophenyl)-5,6,7,8-tetrahydroquinazolin-4-yl]amino]ethyl]methanesulfonamide?
The IUPAC name of N-[2-[[2-(3-chlorophenyl)-5,6,7,8-tetrahydroquinazolin-4-yl]amino]ethyl]methanesulfonamide (CID 133349112) is N-[2-[[2-(3-chlorophenyl)-5,6,7,8-tetrahydroquinazolin-4-yl]amino]ethyl]methanesulfonamide.
What is the SMILES notation for N-[2-[[2-(3-chlorophenyl)-5,6,7,8-tetrahydroquinazolin-4-yl]amino]ethyl]methanesulfonamide?
The canonical SMILES for N-[2-[[2-(3-chlorophenyl)-5,6,7,8-tetrahydroquinazolin-4-yl]amino]ethyl]methanesulfonamide is CS(=O)(=O)NCCNc1nc(-c2cccc(Cl)c2)nc2c1CCCC2.
What is the InChIKey of N-[2-[[2-(3-chlorophenyl)-5,6,7,8-tetrahydroquinazolin-4-yl]amino]ethyl]methanesulfonamide?
The InChIKey is FSNZTOSFSVJRGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O2S/c1-25(23,24)20-10-9-19-17-14-7-2-3-8-15(14)21-16(22-17)12-5-4-6-13(18)11-12/h4-6,11,20H,2-3,7-10H2,1H3,(H,19,21,22).
What are the key properties of N-[2-[[2-(3-chlorophenyl)-5,6,7,8-tetrahydroquinazolin-4-yl]amino]ethyl]methanesulfonamide?
N-[2-[[2-(3-chlorophenyl)-5,6,7,8-tetrahydroquinazolin-4-yl]amino]ethyl]methanesulfonamide has a molecular weight of 380.90 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-(3-chlorophenyl)-5,6,7,8-tetrahydroquinazolin-4-yl]amino]ethyl]methanesulfonamide is sourced from PubChem (CID 133349112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).