3-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-ylamino)benzenesulfonamide

C19H18N4O2S — CID 11405920

IUPAC3-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-ylamino)benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(Nc2ncc3c(n2)-c2ccccc2CCC3)c1
InChIInChI=1S/C19H18N4O2S/c20-26(24,25)16-9-4-8-15(11-16)22-19-21-12-14-7-3-6-13-5-1-2-10-17(13)18(14)23-19/h1-2,4-5,8-12H,3,6-7H2,(H2,20,24,25)(H,21,22,23)
InChIKeyXUEJPYCRXITLCD-UHFFFAOYSA-N
MW366.45 g/mol
LogP3.02
Rot. Bonds3

About 3-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-ylamino)benzenesulfonamide

3-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-ylamino)benzenesulfonamide (PubChem CID 11405920) has the molecular formula C19H18N4O2S and a molecular weight of 366.45 g/mol. Its IUPAC name is 3-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-ylamino)benzenesulfonamide.

Molecular Properties

Compound Name3-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-ylamino)benzenesulfonamide
PubChem CID11405920
Molecular FormulaC19H18N4O2S
Molecular Weight366.45 g/mol
Exact Mass366.12
IUPAC Name3-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-ylamino)benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(Nc2ncc3c(n2)-c2ccccc2CCC3)c1
InChIInChI=1S/C19H18N4O2S/c20-26(24,25)16-9-4-8-15(11-16)22-19-21-12-14-7-3-6-13-5-1-2-10-17(13)18(14)23-19/h1-2,4-5,8-12H,3,6-7H2,(H2,20,24,25)(H,21,22,23)
InChIKeyXUEJPYCRXITLCD-UHFFFAOYSA-N
XLogP3.02
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-ylamino)phenol
CID 59262900
N,N-dimethyl-8-(3-sulfamoylanilino)-4,5-dihydro-[1,3]thiazolo[5,4-h]quinazoline-2-carboxamide
CID 59262738
3-[(5-methylpyrimidin-2-yl)amino]benzenesulfonamide
CID 153326122
N-ethyl-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-amine
CID 70893950
3-[[2-(4-acetylpiperazine-1-carbonyl)-4,5-dihydro-[1,3]thiazolo[5,4-h]quinazolin-8-yl]amino]benzenesulfonamide
CID 59262892
3-[[4-(3-aminoanilino)-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide
CID 59174760
3-[[5-methyl-4-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 163925586
N-[2-(4-sulfamoylanilino)-5,6-dihydrobenzo[h]quinazolin-8-yl]cyclopentanecarboxamide
CID 46890285
3-[[6-(2-methoxyphenyl)-7H-purin-2-yl]amino]benzenesulfonamide
CID 174597300
3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzenesulfonamide
CID 14347156
3-[(5-methyl-6-oxo-11-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide
CID 137396986
3-[[5-methyl-4-(7H-pyrrolo[2,3-c]pyridazin-4-yl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 59279658

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-ylamino)benzenesulfonamide?
The IUPAC name of 3-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-ylamino)benzenesulfonamide (CID 11405920) is 3-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-ylamino)benzenesulfonamide.
What is the SMILES notation for 3-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-ylamino)benzenesulfonamide?
The canonical SMILES for 3-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-ylamino)benzenesulfonamide is NS(=O)(=O)c1cccc(Nc2ncc3c(n2)-c2ccccc2CCC3)c1.
What is the InChIKey of 3-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-ylamino)benzenesulfonamide?
The InChIKey is XUEJPYCRXITLCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O2S/c20-26(24,25)16-9-4-8-15(11-16)22-19-21-12-14-7-3-6-13-5-1-2-10-17(13)18(14)23-19/h1-2,4-5,8-12H,3,6-7H2,(H2,20,24,25)(H,21,22,23).
What are the key properties of 3-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-ylamino)benzenesulfonamide?
3-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-ylamino)benzenesulfonamide has a molecular weight of 366.45 g/mol, XLogP of 3.02, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-ylamino)benzenesulfonamide is sourced from PubChem (CID 11405920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).