N-[2-[4-(4-chlorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]ethyl]-N-propylpropan-1-amine

C22H29ClN2O3S — CID 21108301

IUPACN-[2-[4-(4-chlorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]ethyl]-N-propylpropan-1-amine
SMILESCCCN(CCC)CCc1ccc2c(c1)N(S(=O)(=O)c1ccc(Cl)cc1)CCO2
InChIInChI=1S/C22H29ClN2O3S/c1-3-12-24(13-4-2)14-11-18-5-10-22-21(17-18)25(15-16-28-22)29(26,27)20-8-6-19(23)7-9-20/h5-10,17H,3-4,11-16H2,1-2H3
InChIKeyGVJLMLLCEHOOTH-UHFFFAOYSA-N
MW437.01 g/mol
LogP4.59
Rot. Bonds9

About N-[2-[4-(4-chlorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]ethyl]-N-propylpropan-1-amine

N-[2-[4-(4-chlorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]ethyl]-N-propylpropan-1-amine (PubChem CID 21108301) has the molecular formula C22H29ClN2O3S and a molecular weight of 437.01 g/mol. Its IUPAC name is N-[2-[4-(4-chlorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]ethyl]-N-propylpropan-1-amine.

Molecular Properties

Compound NameN-[2-[4-(4-chlorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]ethyl]-N-propylpropan-1-amine
PubChem CID21108301
Molecular FormulaC22H29ClN2O3S
Molecular Weight437.01 g/mol
Exact Mass436.16
IUPAC NameN-[2-[4-(4-chlorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]ethyl]-N-propylpropan-1-amine
SMILESCCCN(CCC)CCc1ccc2c(c1)N(S(=O)(=O)c1ccc(Cl)cc1)CCO2
InChIInChI=1S/C22H29ClN2O3S/c1-3-12-24(13-4-2)14-11-18-5-10-22-21(17-18)25(15-16-28-22)29(26,27)20-8-6-19(23)7-9-20/h5-10,17H,3-4,11-16H2,1-2H3
InChIKeyGVJLMLLCEHOOTH-UHFFFAOYSA-N
XLogP4.59
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.01
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N-[2-[4-(4-chlorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]ethyl]-N-propylpropan-1-amine with MolForge

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Related Compounds

4'-(4-chlorophenyl)sulfonyl-6'-[2-(dipropylamino)ethyl]spiro[1,3-dioxolane-2,2'-3H-1,4-benzoxazine]-4,5-dione
CID 139937818
butanedioic acid;N-[2-(4-naphthalen-1-ylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)ethyl]-N-propylpropan-1-amine
CID 21108213
4-(4-ethylphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine
CID 110639223
2-[6-[2-(dipropylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]acetic acid
CID 95416691
4-(4-ethoxyphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine
CID 110639260
6-fluoro-4-(4-fluoro-3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine
CID 110639369
butanedioic acid;3-(4-naphthalen-2-ylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-propylpropan-1-amine
CID 21108209
6-chloro-4-[(4-fluorophenyl)methylsulfonyl]-2,3-dihydro-1,4-benzoxazine
CID 110639507
4-(3-chlorophenyl)sulfonyl-6-fluoro-2,3-dihydro-1,4-benzoxazine
CID 110639406
1-[4-[(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]ethanone
CID 110639412
4-(4-propan-2-yl-3-propylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine
CID 166782018
N-[2-(4-chlorophenyl)ethyl]-N-(2-phenylethyl)propan-1-amine
CID 11370098

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4-chlorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]ethyl]-N-propylpropan-1-amine?
The IUPAC name of N-[2-[4-(4-chlorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]ethyl]-N-propylpropan-1-amine (CID 21108301) is N-[2-[4-(4-chlorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]ethyl]-N-propylpropan-1-amine.
What is the SMILES notation for N-[2-[4-(4-chlorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]ethyl]-N-propylpropan-1-amine?
The canonical SMILES for N-[2-[4-(4-chlorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]ethyl]-N-propylpropan-1-amine is CCCN(CCC)CCc1ccc2c(c1)N(S(=O)(=O)c1ccc(Cl)cc1)CCO2.
What is the InChIKey of N-[2-[4-(4-chlorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]ethyl]-N-propylpropan-1-amine?
The InChIKey is GVJLMLLCEHOOTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN2O3S/c1-3-12-24(13-4-2)14-11-18-5-10-22-21(17-18)25(15-16-28-22)29(26,27)20-8-6-19(23)7-9-20/h5-10,17H,3-4,11-16H2,1-2H3.
What are the key properties of N-[2-[4-(4-chlorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]ethyl]-N-propylpropan-1-amine?
N-[2-[4-(4-chlorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]ethyl]-N-propylpropan-1-amine has a molecular weight of 437.01 g/mol, XLogP of 4.59, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(4-chlorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]ethyl]-N-propylpropan-1-amine is sourced from PubChem (CID 21108301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).