4-chloro-N-(cyanomethyl)-N-[[(4S,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-2,5-dimethylbenzenesulfonamide

C28H28ClFN4O2S — CID 87306691

IUPAC4-chloro-N-(cyanomethyl)-N-[[(4S,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-2,5-dimethylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)N(CC#N)C[C@H]2CCC3=C2[C@H](C)c2cnn(-c4ccc(F)cc4)c2C3)c(C)cc1Cl
InChIInChI=1S/C28H28ClFN4O2S/c1-17-13-27(18(2)12-25(17)29)37(35,36)33(11-10-31)16-21-5-4-20-14-26-24(19(3)28(20)21)15-32-34(26)23-8-6-22(30)7-9-23/h6-9,12-13,15,19,21H,4-5,11,14,16H2,1-3H3/t19-,21-/m1/s1
InChIKeyWNNWQCWNCQJIND-TZIWHRDSSA-N
MW539.08 g/mol
LogP5.86
Rot. Bonds6

About 4-chloro-N-(cyanomethyl)-N-[[(4S,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-2,5-dimethylbenzenesulfonamide

4-chloro-N-(cyanomethyl)-N-[[(4S,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-2,5-dimethylbenzenesulfonamide (PubChem CID 87306691) has the molecular formula C28H28ClFN4O2S and a molecular weight of 539.08 g/mol. Its IUPAC name is 4-chloro-N-(cyanomethyl)-N-[[(4S,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-2,5-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-(cyanomethyl)-N-[[(4S,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-2,5-dimethylbenzenesulfonamide
PubChem CID87306691
Molecular FormulaC28H28ClFN4O2S
Molecular Weight539.08 g/mol
Exact Mass538.16
IUPAC Name4-chloro-N-(cyanomethyl)-N-[[(4S,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-2,5-dimethylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)N(CC#N)C[C@H]2CCC3=C2[C@H](C)c2cnn(-c4ccc(F)cc4)c2C3)c(C)cc1Cl
InChIInChI=1S/C28H28ClFN4O2S/c1-17-13-27(18(2)12-25(17)29)37(35,36)33(11-10-31)16-21-5-4-20-14-26-24(19(3)28(20)21)15-32-34(26)23-8-6-22(30)7-9-23/h6-9,12-13,15,19,21H,4-5,11,14,16H2,1-3H3/t19-,21-/m1/s1
InChIKeyWNNWQCWNCQJIND-TZIWHRDSSA-N
XLogP5.86
TPSA78.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.08
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(cyanomethyl)-N-[[(4S,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-2,5-dimethylbenzenesulfonamide?
The IUPAC name of 4-chloro-N-(cyanomethyl)-N-[[(4S,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-2,5-dimethylbenzenesulfonamide (CID 87306691) is 4-chloro-N-(cyanomethyl)-N-[[(4S,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-2,5-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-chloro-N-(cyanomethyl)-N-[[(4S,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-2,5-dimethylbenzenesulfonamide?
The canonical SMILES for 4-chloro-N-(cyanomethyl)-N-[[(4S,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-2,5-dimethylbenzenesulfonamide is Cc1cc(S(=O)(=O)N(CC#N)C[C@H]2CCC3=C2[C@H](C)c2cnn(-c4ccc(F)cc4)c2C3)c(C)cc1Cl.
What is the InChIKey of 4-chloro-N-(cyanomethyl)-N-[[(4S,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-2,5-dimethylbenzenesulfonamide?
The InChIKey is WNNWQCWNCQJIND-TZIWHRDSSA-N. The full InChI is InChI=1S/C28H28ClFN4O2S/c1-17-13-27(18(2)12-25(17)29)37(35,36)33(11-10-31)16-21-5-4-20-14-26-24(19(3)28(20)21)15-32-34(26)23-8-6-22(30)7-9-23/h6-9,12-13,15,19,21H,4-5,11,14,16H2,1-3H3/t19-,21-/m1/s1.
What are the key properties of 4-chloro-N-(cyanomethyl)-N-[[(4S,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-2,5-dimethylbenzenesulfonamide?
4-chloro-N-(cyanomethyl)-N-[[(4S,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-2,5-dimethylbenzenesulfonamide has a molecular weight of 539.08 g/mol, XLogP of 5.86, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(cyanomethyl)-N-[[(4S,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-2,5-dimethylbenzenesulfonamide is sourced from PubChem (CID 87306691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).