N-[2-(2-chlorophenyl)ethyl]-2-ethylsulfonyl-5,6,7,8-tetrahydroquinazolin-4-amine

C18H22ClN3O2S — CID 70084158

IUPACN-[2-(2-chlorophenyl)ethyl]-2-ethylsulfonyl-5,6,7,8-tetrahydroquinazolin-4-amine
SMILESCCS(=O)(=O)c1nc2c(c(NCCc3ccccc3Cl)n1)CCCC2
InChIInChI=1S/C18H22ClN3O2S/c1-2-25(23,24)18-21-16-10-6-4-8-14(16)17(22-18)20-12-11-13-7-3-5-9-15(13)19/h3,5,7,9H,2,4,6,8,10-12H2,1H3,(H,20,21,22)
InChIKeyNLHCOPRWZPHSAX-UHFFFAOYSA-N
MW379.91 g/mol
LogP3.46
Rot. Bonds6

About N-[2-(2-chlorophenyl)ethyl]-2-ethylsulfonyl-5,6,7,8-tetrahydroquinazolin-4-amine

N-[2-(2-chlorophenyl)ethyl]-2-ethylsulfonyl-5,6,7,8-tetrahydroquinazolin-4-amine (PubChem CID 70084158) has the molecular formula C18H22ClN3O2S and a molecular weight of 379.91 g/mol. Its IUPAC name is N-[2-(2-chlorophenyl)ethyl]-2-ethylsulfonyl-5,6,7,8-tetrahydroquinazolin-4-amine.

Molecular Properties

Compound NameN-[2-(2-chlorophenyl)ethyl]-2-ethylsulfonyl-5,6,7,8-tetrahydroquinazolin-4-amine
PubChem CID70084158
Molecular FormulaC18H22ClN3O2S
Molecular Weight379.91 g/mol
Exact Mass379.11
IUPAC NameN-[2-(2-chlorophenyl)ethyl]-2-ethylsulfonyl-5,6,7,8-tetrahydroquinazolin-4-amine
SMILESCCS(=O)(=O)c1nc2c(c(NCCc3ccccc3Cl)n1)CCCC2
InChIInChI=1S/C18H22ClN3O2S/c1-2-25(23,24)18-21-16-10-6-4-8-14(16)17(22-18)20-12-11-13-7-3-5-9-15(13)19/h3,5,7,9H,2,4,6,8,10-12H2,1H3,(H,20,21,22)
InChIKeyNLHCOPRWZPHSAX-UHFFFAOYSA-N
XLogP3.46
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.91
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chlorophenyl)ethyl]-2-ethylsulfonyl-5,6,7,8-tetrahydroquinazolin-4-amine?
The IUPAC name of N-[2-(2-chlorophenyl)ethyl]-2-ethylsulfonyl-5,6,7,8-tetrahydroquinazolin-4-amine (CID 70084158) is N-[2-(2-chlorophenyl)ethyl]-2-ethylsulfonyl-5,6,7,8-tetrahydroquinazolin-4-amine.
What is the SMILES notation for N-[2-(2-chlorophenyl)ethyl]-2-ethylsulfonyl-5,6,7,8-tetrahydroquinazolin-4-amine?
The canonical SMILES for N-[2-(2-chlorophenyl)ethyl]-2-ethylsulfonyl-5,6,7,8-tetrahydroquinazolin-4-amine is CCS(=O)(=O)c1nc2c(c(NCCc3ccccc3Cl)n1)CCCC2.
What is the InChIKey of N-[2-(2-chlorophenyl)ethyl]-2-ethylsulfonyl-5,6,7,8-tetrahydroquinazolin-4-amine?
The InChIKey is NLHCOPRWZPHSAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O2S/c1-2-25(23,24)18-21-16-10-6-4-8-14(16)17(22-18)20-12-11-13-7-3-5-9-15(13)19/h3,5,7,9H,2,4,6,8,10-12H2,1H3,(H,20,21,22).
What are the key properties of N-[2-(2-chlorophenyl)ethyl]-2-ethylsulfonyl-5,6,7,8-tetrahydroquinazolin-4-amine?
N-[2-(2-chlorophenyl)ethyl]-2-ethylsulfonyl-5,6,7,8-tetrahydroquinazolin-4-amine has a molecular weight of 379.91 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chlorophenyl)ethyl]-2-ethylsulfonyl-5,6,7,8-tetrahydroquinazolin-4-amine is sourced from PubChem (CID 70084158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).