1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[S-(4-methylphenyl)-N-(1H-pyrazol-5-yl)sulfonimidoyl]urea

C23H25N5O2S — CID 142490235

IUPAC1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[S-(4-methylphenyl)-N-(1H-pyrazol-5-yl)sulfonimidoyl]urea
SMILESCc1ccc(S(=O)(=Nc2ccn[nH]2)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)cc1
InChIInChI=1S/C23H25N5O2S/c1-15-8-10-18(11-9-15)31(30,27-21-12-13-24-26-21)28-23(29)25-22-19-6-2-4-16(19)14-17-5-3-7-20(17)22/h8-14H,2-7H2,1H3,(H3,24,25,26,27,28,29,30)
InChIKeyUPAMDEBUDRQYHM-UHFFFAOYSA-N
MW435.55 g/mol
LogP4.59
Rot. Bonds4

About 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[S-(4-methylphenyl)-N-(1H-pyrazol-5-yl)sulfonimidoyl]urea

1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[S-(4-methylphenyl)-N-(1H-pyrazol-5-yl)sulfonimidoyl]urea (PubChem CID 142490235) has the molecular formula C23H25N5O2S and a molecular weight of 435.55 g/mol. Its IUPAC name is 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[S-(4-methylphenyl)-N-(1H-pyrazol-5-yl)sulfonimidoyl]urea.

Molecular Properties

Compound Name1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[S-(4-methylphenyl)-N-(1H-pyrazol-5-yl)sulfonimidoyl]urea
PubChem CID142490235
Molecular FormulaC23H25N5O2S
Molecular Weight435.55 g/mol
Exact Mass435.17
IUPAC Name1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[S-(4-methylphenyl)-N-(1H-pyrazol-5-yl)sulfonimidoyl]urea
SMILESCc1ccc(S(=O)(=Nc2ccn[nH]2)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)cc1
InChIInChI=1S/C23H25N5O2S/c1-15-8-10-18(11-9-15)31(30,27-21-12-13-24-26-21)28-23(29)25-22-19-6-2-4-16(19)14-17-5-3-7-20(17)22/h8-14H,2-7H2,1H3,(H3,24,25,26,27,28,29,30)
InChIKeyUPAMDEBUDRQYHM-UHFFFAOYSA-N
XLogP4.59
TPSA99.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[S-(4-methylphenyl)-N-(1H-pyrazol-5-yl)sulfonimidoyl]urea?
The IUPAC name of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[S-(4-methylphenyl)-N-(1H-pyrazol-5-yl)sulfonimidoyl]urea (CID 142490235) is 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[S-(4-methylphenyl)-N-(1H-pyrazol-5-yl)sulfonimidoyl]urea.
What is the SMILES notation for 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[S-(4-methylphenyl)-N-(1H-pyrazol-5-yl)sulfonimidoyl]urea?
The canonical SMILES for 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[S-(4-methylphenyl)-N-(1H-pyrazol-5-yl)sulfonimidoyl]urea is Cc1ccc(S(=O)(=Nc2ccn[nH]2)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)cc1.
What is the InChIKey of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[S-(4-methylphenyl)-N-(1H-pyrazol-5-yl)sulfonimidoyl]urea?
The InChIKey is UPAMDEBUDRQYHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O2S/c1-15-8-10-18(11-9-15)31(30,27-21-12-13-24-26-21)28-23(29)25-22-19-6-2-4-16(19)14-17-5-3-7-20(17)22/h8-14H,2-7H2,1H3,(H3,24,25,26,27,28,29,30).
What are the key properties of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[S-(4-methylphenyl)-N-(1H-pyrazol-5-yl)sulfonimidoyl]urea?
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[S-(4-methylphenyl)-N-(1H-pyrazol-5-yl)sulfonimidoyl]urea has a molecular weight of 435.55 g/mol, XLogP of 4.59, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[S-(4-methylphenyl)-N-(1H-pyrazol-5-yl)sulfonimidoyl]urea is sourced from PubChem (CID 142490235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).