3-(aminomethyl)-1-(3-bromophenyl)sulfonyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-amine

C14H15BrN4O3S — CID 118022129

IUPAC3-(aminomethyl)-1-(3-bromophenyl)sulfonyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-amine
SMILESNCC1CN(S(=O)(=O)c2cccc(Br)c2)c2cc(N)cnc2O1
InChIInChI=1S/C14H15BrN4O3S/c15-9-2-1-3-12(4-9)23(20,21)19-8-11(6-16)22-14-13(19)5-10(17)7-18-14/h1-5,7,11H,6,8,16-17H2
InChIKeyYSKBGZVKSMQHAU-UHFFFAOYSA-N
MW399.27 g/mol
LogP1.34
Rot. Bonds3

About 3-(aminomethyl)-1-(3-bromophenyl)sulfonyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-amine

3-(aminomethyl)-1-(3-bromophenyl)sulfonyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-amine (PubChem CID 118022129) has the molecular formula C14H15BrN4O3S and a molecular weight of 399.27 g/mol. Its IUPAC name is 3-(aminomethyl)-1-(3-bromophenyl)sulfonyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-amine.

Molecular Properties

Compound Name3-(aminomethyl)-1-(3-bromophenyl)sulfonyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-amine
PubChem CID118022129
Molecular FormulaC14H15BrN4O3S
Molecular Weight399.27 g/mol
Exact Mass398.00
IUPAC Name3-(aminomethyl)-1-(3-bromophenyl)sulfonyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-amine
SMILESNCC1CN(S(=O)(=O)c2cccc(Br)c2)c2cc(N)cnc2O1
InChIInChI=1S/C14H15BrN4O3S/c15-9-2-1-3-12(4-9)23(20,21)19-8-11(6-16)22-14-13(19)5-10(17)7-18-14/h1-5,7,11H,6,8,16-17H2
InChIKeyYSKBGZVKSMQHAU-UHFFFAOYSA-N
XLogP1.34
TPSA111.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.27
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-3-(aminomethyl)-1-(3-methylphenyl)sulfonyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-amine
CID 118022270
1-(3-cyclopropylphenyl)sulfonyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-amine
CID 163572788
[1-(3-bromophenyl)sulfonylpiperidin-4-yl]methanamine
CID 43605305
[1-(3-bromophenyl)sulfonylpyrrolidin-2-yl]methanamine;hydrochloride
CID 119988893
1-(7-amino-1-phenyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-3-yl)propan-2-one
CID 59058796
tert-butyl N-[[(3S)-1-(3-methylphenyl)sulfonyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydropyrido[2,3-b][1,4]oxazin-3-yl]methyl]carbamate
CID 118033514
[1-(3-bromophenyl)sulfonyl-4-methylpiperazin-2-yl]methanamine
CID 80506000
4-(3-bromophenyl)sulfonyl-2-(chloromethyl)-5-methylmorpholine
CID 81211858
methyl 2-[[(2S)-6-bromo-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-3-hydroxy-2-methylpropanoate
CID 149275652
2,6-dichloro-N-[(3S)-1-(3-chlorophenyl)sulfonyl-3-[(dimethylcarbamoylamino)methyl]-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl]benzamide
CID 118033503
6-iodo-2-(2-iodoethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine
CID 145183655
4-[[6-amino-4-(3-chlorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-1-methylpiperazin-2-one
CID 118023066

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-1-(3-bromophenyl)sulfonyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-amine?
The IUPAC name of 3-(aminomethyl)-1-(3-bromophenyl)sulfonyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-amine (CID 118022129) is 3-(aminomethyl)-1-(3-bromophenyl)sulfonyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-amine.
What is the SMILES notation for 3-(aminomethyl)-1-(3-bromophenyl)sulfonyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-amine?
The canonical SMILES for 3-(aminomethyl)-1-(3-bromophenyl)sulfonyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-amine is NCC1CN(S(=O)(=O)c2cccc(Br)c2)c2cc(N)cnc2O1.
What is the InChIKey of 3-(aminomethyl)-1-(3-bromophenyl)sulfonyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-amine?
The InChIKey is YSKBGZVKSMQHAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN4O3S/c15-9-2-1-3-12(4-9)23(20,21)19-8-11(6-16)22-14-13(19)5-10(17)7-18-14/h1-5,7,11H,6,8,16-17H2.
What are the key properties of 3-(aminomethyl)-1-(3-bromophenyl)sulfonyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-amine?
3-(aminomethyl)-1-(3-bromophenyl)sulfonyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-amine has a molecular weight of 399.27 g/mol, XLogP of 1.34, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-1-(3-bromophenyl)sulfonyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-amine is sourced from PubChem (CID 118022129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).