N-propyl-N-[2-[4-(2,4,6-trimethylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]ethyl]propan-1-amine

C25H36N2O3S — CID 21108218

IUPACN-propyl-N-[2-[4-(2,4,6-trimethylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]ethyl]propan-1-amine
SMILESCCCN(CCC)CCc1ccc2c(c1)N(S(=O)(=O)c1c(C)cc(C)cc1C)CCO2
InChIInChI=1S/C25H36N2O3S/c1-6-11-26(12-7-2)13-10-22-8-9-24-23(18-22)27(14-15-30-24)31(28,29)25-20(4)16-19(3)17-21(25)5/h8-9,16-18H,6-7,10-15H2,1-5H3
InChIKeyZTLUZKQYBJEXQY-UHFFFAOYSA-N
MW444.64 g/mol
LogP4.86
Rot. Bonds9

About N-propyl-N-[2-[4-(2,4,6-trimethylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]ethyl]propan-1-amine

N-propyl-N-[2-[4-(2,4,6-trimethylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]ethyl]propan-1-amine (PubChem CID 21108218) has the molecular formula C25H36N2O3S and a molecular weight of 444.64 g/mol. Its IUPAC name is N-propyl-N-[2-[4-(2,4,6-trimethylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]ethyl]propan-1-amine.

Molecular Properties

Compound NameN-propyl-N-[2-[4-(2,4,6-trimethylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]ethyl]propan-1-amine
PubChem CID21108218
Molecular FormulaC25H36N2O3S
Molecular Weight444.64 g/mol
Exact Mass444.24
IUPAC NameN-propyl-N-[2-[4-(2,4,6-trimethylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]ethyl]propan-1-amine
SMILESCCCN(CCC)CCc1ccc2c(c1)N(S(=O)(=O)c1c(C)cc(C)cc1C)CCO2
InChIInChI=1S/C25H36N2O3S/c1-6-11-26(12-7-2)13-10-22-8-9-24-23(18-22)27(14-15-30-24)31(28,29)25-20(4)16-19(3)17-21(25)5/h8-9,16-18H,6-7,10-15H2,1-5H3
InChIKeyZTLUZKQYBJEXQY-UHFFFAOYSA-N
XLogP4.86
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.64
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Psb-12062
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4-acetyl-N-(4-methoxyphenyl)-6-methyl-3,4-dihydro-2H-1,4-benzoxazine-7-sulfonamide
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CID 22550857
4-(Benzenesulfonyl)-6-methyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine
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4-(4-Methylphenyl)sulfonyl-3-phenyl-2,3-dihydro-1,4-benzoxazine
CID 3763605
methyl 4-[(3-phenyl-2,3-dihydro-4H-1,4-benzoxazin-4-yl)sulfonyl]phenyl ether
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CID 10647520
N-{2-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-ethyl}-4-methyl-benzenesulfonamide
CID 11257767
N-Ethyl-N-{3-[4-(2-methoxy-phenyl)-piperazin-1-yl]-propyl}-4-methyl-benzenesulfonamide
CID 11373831
4-Acetyl-N-[(4-fluorophenyl)methyl]-6-methyl-3,4-dihydro-2H-1,4-benzoxazine-7-sulfonamide
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Frequently Asked Questions

What is the IUPAC name of N-propyl-N-[2-[4-(2,4,6-trimethylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]ethyl]propan-1-amine?
The IUPAC name of N-propyl-N-[2-[4-(2,4,6-trimethylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]ethyl]propan-1-amine (CID 21108218) is N-propyl-N-[2-[4-(2,4,6-trimethylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]ethyl]propan-1-amine.
What is the SMILES notation for N-propyl-N-[2-[4-(2,4,6-trimethylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]ethyl]propan-1-amine?
The canonical SMILES for N-propyl-N-[2-[4-(2,4,6-trimethylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]ethyl]propan-1-amine is CCCN(CCC)CCc1ccc2c(c1)N(S(=O)(=O)c1c(C)cc(C)cc1C)CCO2.
What is the InChIKey of N-propyl-N-[2-[4-(2,4,6-trimethylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]ethyl]propan-1-amine?
The InChIKey is ZTLUZKQYBJEXQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2O3S/c1-6-11-26(12-7-2)13-10-22-8-9-24-23(18-22)27(14-15-30-24)31(28,29)25-20(4)16-19(3)17-21(25)5/h8-9,16-18H,6-7,10-15H2,1-5H3.
What are the key properties of N-propyl-N-[2-[4-(2,4,6-trimethylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]ethyl]propan-1-amine?
N-propyl-N-[2-[4-(2,4,6-trimethylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]ethyl]propan-1-amine has a molecular weight of 444.64 g/mol, XLogP of 4.86, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-propyl-N-[2-[4-(2,4,6-trimethylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]ethyl]propan-1-amine is sourced from PubChem (CID 21108218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).