(3S,3aR)-2-(3-chloro-4-cyanophenyl)-3-(oxan-4-yl)-N-(2-sulfamoylethyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxamide

C26H28ClN5O4S — CID 59429413

IUPAC(3S,3aR)-2-(3-chloro-4-cyanophenyl)-3-(oxan-4-yl)-N-(2-sulfamoylethyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxamide
SMILESN#Cc1ccc(N2N=C3c4ccc(C(=O)NCCS(N)(=O)=O)cc4CC[C@@H]3[C@@H]2C2CCOCC2)cc1Cl
InChIInChI=1S/C26H28ClN5O4S/c27-23-14-20(4-1-19(23)15-28)32-25(16-7-10-36-11-8-16)22-6-2-17-13-18(3-5-21(17)24(22)31-32)26(33)30-9-12-37(29,34)35/h1,3-5,13-14,16,22,25H,2,6-12H2,(H,30,33)(H2,29,34,35)/t22-,25-/m0/s1
InChIKeyBHHJTNOIZPGKGN-DHLKQENFSA-N
MW542.06 g/mol
LogP2.81
Rot. Bonds6

About (3S,3aR)-2-(3-chloro-4-cyanophenyl)-3-(oxan-4-yl)-N-(2-sulfamoylethyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxamide

(3S,3aR)-2-(3-chloro-4-cyanophenyl)-3-(oxan-4-yl)-N-(2-sulfamoylethyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxamide (PubChem CID 59429413) has the molecular formula C26H28ClN5O4S and a molecular weight of 542.06 g/mol. Its IUPAC name is (3S,3aR)-2-(3-chloro-4-cyanophenyl)-3-(oxan-4-yl)-N-(2-sulfamoylethyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxamide.

Molecular Properties

Compound Name(3S,3aR)-2-(3-chloro-4-cyanophenyl)-3-(oxan-4-yl)-N-(2-sulfamoylethyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxamide
PubChem CID59429413
Molecular FormulaC26H28ClN5O4S
Molecular Weight542.06 g/mol
Exact Mass541.16
IUPAC Name(3S,3aR)-2-(3-chloro-4-cyanophenyl)-3-(oxan-4-yl)-N-(2-sulfamoylethyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxamide
SMILESN#Cc1ccc(N2N=C3c4ccc(C(=O)NCCS(N)(=O)=O)cc4CC[C@@H]3[C@@H]2C2CCOCC2)cc1Cl
InChIInChI=1S/C26H28ClN5O4S/c27-23-14-20(4-1-19(23)15-28)32-25(16-7-10-36-11-8-16)22-6-2-17-13-18(3-5-21(17)24(22)31-32)26(33)30-9-12-37(29,34)35/h1,3-5,13-14,16,22,25H,2,6-12H2,(H,30,33)(H2,29,34,35)/t22-,25-/m0/s1
InChIKeyBHHJTNOIZPGKGN-DHLKQENFSA-N
XLogP2.81
TPSA137.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.06
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3S,3aR)-2-(3-chloro-4-cyanophenyl)-3-(oxan-4-yl)-N-(2-sulfamoylethyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aR)-2-(3-chloro-4-cyanophenyl)-3-(oxan-4-yl)-N-(2-sulfamoylethyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxamide?
The IUPAC name of (3S,3aR)-2-(3-chloro-4-cyanophenyl)-3-(oxan-4-yl)-N-(2-sulfamoylethyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxamide (CID 59429413) is (3S,3aR)-2-(3-chloro-4-cyanophenyl)-3-(oxan-4-yl)-N-(2-sulfamoylethyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxamide.
What is the SMILES notation for (3S,3aR)-2-(3-chloro-4-cyanophenyl)-3-(oxan-4-yl)-N-(2-sulfamoylethyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxamide?
The canonical SMILES for (3S,3aR)-2-(3-chloro-4-cyanophenyl)-3-(oxan-4-yl)-N-(2-sulfamoylethyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxamide is N#Cc1ccc(N2N=C3c4ccc(C(=O)NCCS(N)(=O)=O)cc4CC[C@@H]3[C@@H]2C2CCOCC2)cc1Cl.
What is the InChIKey of (3S,3aR)-2-(3-chloro-4-cyanophenyl)-3-(oxan-4-yl)-N-(2-sulfamoylethyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxamide?
The InChIKey is BHHJTNOIZPGKGN-DHLKQENFSA-N. The full InChI is InChI=1S/C26H28ClN5O4S/c27-23-14-20(4-1-19(23)15-28)32-25(16-7-10-36-11-8-16)22-6-2-17-13-18(3-5-21(17)24(22)31-32)26(33)30-9-12-37(29,34)35/h1,3-5,13-14,16,22,25H,2,6-12H2,(H,30,33)(H2,29,34,35)/t22-,25-/m0/s1.
What are the key properties of (3S,3aR)-2-(3-chloro-4-cyanophenyl)-3-(oxan-4-yl)-N-(2-sulfamoylethyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxamide?
(3S,3aR)-2-(3-chloro-4-cyanophenyl)-3-(oxan-4-yl)-N-(2-sulfamoylethyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxamide has a molecular weight of 542.06 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR)-2-(3-chloro-4-cyanophenyl)-3-(oxan-4-yl)-N-(2-sulfamoylethyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxamide is sourced from PubChem (CID 59429413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).