4-cyano-N-[[(13S)-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-13-yl]methyl]benzenesulfonamide

C17H15N5O3S — CID 75410976

IUPAC4-cyano-N-[[(13S)-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-13-yl]methyl]benzenesulfonamide
SMILESN#Cc1ccc(S(=O)(=O)NC[C@H]2COCc3nc4cccnc4n32)cc1
InChIInChI=1S/C17H15N5O3S/c18-8-12-3-5-14(6-4-12)26(23,24)20-9-13-10-25-11-16-21-15-2-1-7-19-17(15)22(13)16/h1-7,13,20H,9-11H2/t13-/m0/s1
InChIKeyVLHYUNXIQFPUSV-ZDUSSCGKSA-N
MW369.41 g/mol
LogP1.35
Rot. Bonds4

About 4-cyano-N-[[(13S)-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-13-yl]methyl]benzenesulfonamide

4-cyano-N-[[(13S)-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-13-yl]methyl]benzenesulfonamide (PubChem CID 75410976) has the molecular formula C17H15N5O3S and a molecular weight of 369.41 g/mol. Its IUPAC name is 4-cyano-N-[[(13S)-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-13-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-cyano-N-[[(13S)-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-13-yl]methyl]benzenesulfonamide
PubChem CID75410976
Molecular FormulaC17H15N5O3S
Molecular Weight369.41 g/mol
Exact Mass369.09
IUPAC Name4-cyano-N-[[(13S)-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-13-yl]methyl]benzenesulfonamide
SMILESN#Cc1ccc(S(=O)(=O)NC[C@H]2COCc3nc4cccnc4n32)cc1
InChIInChI=1S/C17H15N5O3S/c18-8-12-3-5-14(6-4-12)26(23,24)20-9-13-10-25-11-16-21-15-2-1-7-19-17(15)22(13)16/h1-7,13,20H,9-11H2/t13-/m0/s1
InChIKeyVLHYUNXIQFPUSV-ZDUSSCGKSA-N
XLogP1.35
TPSA109.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.41
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-ylmethyl)benzenesulfonamide
CID 162798396
N-[[(13S)-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-13-yl]methyl]propan-2-amine
CID 75411208
N-[(2-methoxy-3-pyridinyl)methyl]-1-[(13S)-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-13-yl]methanamine
CID 75411215
N-[(6-methoxy-2-pyridinyl)methyl]-1-(11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-13-yl)methanamine
CID 162797844
4-chloro-N-[(9-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl)methyl]benzenesulfonamide
CID 162798452
N-[[(4S)-8-fluoro-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methyl]methanesulfonamide
CID 97423465
N-[(3-cyclohexylimidazo[4,5-b]pyridin-2-yl)methyl]-4-methylbenzenesulfonamide
CID 53022486
4-imidazo[4,5-b]pyridin-3-ylsulfonylbenzonitrile
CID 178021909
4-cyano-N-(2-methyl-3-pyridinyl)benzenesulfonamide
CID 79043385
4-cyano-N-[(4-pyrrolidin-1-ylpyrimidin-2-yl)methyl]benzenesulfonamide
CID 122317623
4-tert-butyl-N-[(3-cyclopentylimidazo[4,5-b]pyridin-2-yl)methyl]benzenesulfonamide
CID 53022536
1-[(4S)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]-N-(pyridin-3-ylmethyl)methanamine
CID 75411120

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[[(13S)-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-13-yl]methyl]benzenesulfonamide?
The IUPAC name of 4-cyano-N-[[(13S)-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-13-yl]methyl]benzenesulfonamide (CID 75410976) is 4-cyano-N-[[(13S)-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-13-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 4-cyano-N-[[(13S)-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-13-yl]methyl]benzenesulfonamide?
The canonical SMILES for 4-cyano-N-[[(13S)-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-13-yl]methyl]benzenesulfonamide is N#Cc1ccc(S(=O)(=O)NC[C@H]2COCc3nc4cccnc4n32)cc1.
What is the InChIKey of 4-cyano-N-[[(13S)-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-13-yl]methyl]benzenesulfonamide?
The InChIKey is VLHYUNXIQFPUSV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H15N5O3S/c18-8-12-3-5-14(6-4-12)26(23,24)20-9-13-10-25-11-16-21-15-2-1-7-19-17(15)22(13)16/h1-7,13,20H,9-11H2/t13-/m0/s1.
What are the key properties of 4-cyano-N-[[(13S)-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-13-yl]methyl]benzenesulfonamide?
4-cyano-N-[[(13S)-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-13-yl]methyl]benzenesulfonamide has a molecular weight of 369.41 g/mol, XLogP of 1.35, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[[(13S)-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-13-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 75410976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).