4-(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperazine-1-sulfonamide

C17H21N5O3S — CID 72845078

IUPAC4-(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperazine-1-sulfonamide
SMILESCc1nc2c(c(N3CCN(S(N)(=O)=O)CC3)n1)Cc1ccccc1OC2
InChIInChI=1S/C17H21N5O3S/c1-12-19-15-11-25-16-5-3-2-4-13(16)10-14(15)17(20-12)21-6-8-22(9-7-21)26(18,23)24/h2-5H,6-11H2,1H3,(H2,18,23,24)
InChIKeyHWTZJDIIGFSJEM-UHFFFAOYSA-N
MW375.45 g/mol
LogP0.59
Rot. Bonds2

About 4-(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperazine-1-sulfonamide

4-(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperazine-1-sulfonamide (PubChem CID 72845078) has the molecular formula C17H21N5O3S and a molecular weight of 375.45 g/mol. Its IUPAC name is 4-(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperazine-1-sulfonamide.

Molecular Properties

Compound Name4-(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperazine-1-sulfonamide
PubChem CID72845078
Molecular FormulaC17H21N5O3S
Molecular Weight375.45 g/mol
Exact Mass375.14
IUPAC Name4-(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperazine-1-sulfonamide
SMILESCc1nc2c(c(N3CCN(S(N)(=O)=O)CC3)n1)Cc1ccccc1OC2
InChIInChI=1S/C17H21N5O3S/c1-12-19-15-11-25-16-5-3-2-4-13(16)10-14(15)17(20-12)21-6-8-22(9-7-21)26(18,23)24/h2-5H,6-11H2,1H3,(H2,18,23,24)
InChIKeyHWTZJDIIGFSJEM-UHFFFAOYSA-N
XLogP0.59
TPSA101.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperidin-4-ol
CID 72868902
N-[1-(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperidin-4-yl]acetamide
CID 72851858
1-butyl-4-(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperazin-2-one
CID 72928158
1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidine;dihydrochloride
CID 154900347
[(6S)-4-(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)-1,4-oxazepan-6-yl]methanol
CID 97437352
[4-(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)-1,4-oxazepan-6-yl]methanol
CID 72868545
N-[2-[(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)amino]ethyl]acetamide
CID 72876762
(2S)-3-hydroxy-2-[(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)amino]propanamide
CID 72873731
4-[(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)amino]-1-propylpyrrolidin-2-one
CID 72920782
1-[(1S,5R)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidine
CID 72935091
N,3-dimethyl-N-(4-morpholin-4-ylbutyl)-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-amine
CID 72911909
3-methyl-N-[[3-(2-methylpropyl)imidazol-4-yl]methyl]-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-amine
CID 72888449

Frequently Asked Questions

What is the IUPAC name of 4-(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperazine-1-sulfonamide?
The IUPAC name of 4-(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperazine-1-sulfonamide (CID 72845078) is 4-(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperazine-1-sulfonamide.
What is the SMILES notation for 4-(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperazine-1-sulfonamide?
The canonical SMILES for 4-(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperazine-1-sulfonamide is Cc1nc2c(c(N3CCN(S(N)(=O)=O)CC3)n1)Cc1ccccc1OC2.
What is the InChIKey of 4-(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperazine-1-sulfonamide?
The InChIKey is HWTZJDIIGFSJEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O3S/c1-12-19-15-11-25-16-5-3-2-4-13(16)10-14(15)17(20-12)21-6-8-22(9-7-21)26(18,23)24/h2-5H,6-11H2,1H3,(H2,18,23,24).
What are the key properties of 4-(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperazine-1-sulfonamide?
4-(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperazine-1-sulfonamide has a molecular weight of 375.45 g/mol, XLogP of 0.59, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperazine-1-sulfonamide is sourced from PubChem (CID 72845078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).