N-(cyanomethyl)-N-[2-[(9R,10R)-4-(4-fluorophenyl)-9-methyl-4,5-diazatricyclo[7.3.1.03,7]trideca-1,3(7),5-trien-10-yl]ethyl]-2-phenylbenzenesulfonamide

C34H33FN4O2S — CID 143860130

IUPACN-(cyanomethyl)-N-[2-[(9R,10R)-4-(4-fluorophenyl)-9-methyl-4,5-diazatricyclo[7.3.1.03,7]trideca-1,3(7),5-trien-10-yl]ethyl]-2-phenylbenzenesulfonamide
SMILESC[C@@]12CC(=Cc3c(cnn3-c3ccc(F)cc3)C1)CC[C@@H]2CCN(CC#N)S(=O)(=O)c1ccccc1-c1ccccc1
InChIInChI=1S/C34H33FN4O2S/c1-34-22-25(21-32-27(23-34)24-37-39(32)30-15-13-29(35)14-16-30)11-12-28(34)17-19-38(20-18-36)42(40,41)33-10-6-5-9-31(33)26-7-3-2-4-8-26/h2-10,13-16,21,24,28H,11-12,17,19-20,22-23H2,1H3/t28-,34-/m1/s1
InChIKeyTZEHJZMYKZYQCZ-XQJOSWFISA-N
MW580.73 g/mol
LogP7.03
Rot. Bonds8

About N-(cyanomethyl)-N-[2-[(9R,10R)-4-(4-fluorophenyl)-9-methyl-4,5-diazatricyclo[7.3.1.03,7]trideca-1,3(7),5-trien-10-yl]ethyl]-2-phenylbenzenesulfonamide

N-(cyanomethyl)-N-[2-[(9R,10R)-4-(4-fluorophenyl)-9-methyl-4,5-diazatricyclo[7.3.1.03,7]trideca-1,3(7),5-trien-10-yl]ethyl]-2-phenylbenzenesulfonamide (PubChem CID 143860130) has the molecular formula C34H33FN4O2S and a molecular weight of 580.73 g/mol. Its IUPAC name is N-(cyanomethyl)-N-[2-[(9R,10R)-4-(4-fluorophenyl)-9-methyl-4,5-diazatricyclo[7.3.1.03,7]trideca-1,3(7),5-trien-10-yl]ethyl]-2-phenylbenzenesulfonamide.

Molecular Properties

Compound NameN-(cyanomethyl)-N-[2-[(9R,10R)-4-(4-fluorophenyl)-9-methyl-4,5-diazatricyclo[7.3.1.03,7]trideca-1,3(7),5-trien-10-yl]ethyl]-2-phenylbenzenesulfonamide
PubChem CID143860130
Molecular FormulaC34H33FN4O2S
Molecular Weight580.73 g/mol
Exact Mass580.23
IUPAC NameN-(cyanomethyl)-N-[2-[(9R,10R)-4-(4-fluorophenyl)-9-methyl-4,5-diazatricyclo[7.3.1.03,7]trideca-1,3(7),5-trien-10-yl]ethyl]-2-phenylbenzenesulfonamide
SMILESC[C@@]12CC(=Cc3c(cnn3-c3ccc(F)cc3)C1)CC[C@@H]2CCN(CC#N)S(=O)(=O)c1ccccc1-c1ccccc1
InChIInChI=1S/C34H33FN4O2S/c1-34-22-25(21-32-27(23-34)24-37-39(32)30-15-13-29(35)14-16-30)11-12-28(34)17-19-38(20-18-36)42(40,41)33-10-6-5-9-31(33)26-7-3-2-4-8-26/h2-10,13-16,21,24,28H,11-12,17,19-20,22-23H2,1H3/t28-,34-/m1/s1
InChIKeyTZEHJZMYKZYQCZ-XQJOSWFISA-N
XLogP7.03
TPSA78.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.73
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-(cyanomethyl)-N-[2-[(9R,10R)-4-(4-fluorophenyl)-9-methyl-4,5-diazatricyclo[7.3.1.03,7]trideca-1,3(7),5-trien-10-yl]ethyl]-2-phenylbenzenesulfonamide with MolForge

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Related Compounds

N-(cyanomethyl)-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-2-phenylbenzenesulfonamide
CID 87306167
methyl 2-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-[2-(2-fluorophenyl)ethyl]sulfamoyl]benzoate
CID 58242825
methyl 2-[[(1S,12R)-6-(4-fluorophenyl)-5,6-diazatetracyclo[7.4.0.01,12.03,7]trideca-3(7),4,8-trien-12-yl]methyl-(2-hydroxyethyl)sulfamoyl]benzoate
CID 70973336
(2S)-1-[(4aR,5R)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-3-(benzenesulfonyl)propan-2-ol;(2R)-1-[(4aR,5R)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-3-(benzenesulfonyl)propan-2-ol
CID 158904247
N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl]-N-(cyclopropylmethyl)-2-phenylethenesulfonamide
CID 123410176
(4aS,5R)-1-(4-fluorophenyl)-N,N,4a-trimethyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-amine
CID 58622938
1-ethyl-2-ethylsulfonylbenzene;6-(4-fluorophenyl)-5,6-diazatetracyclo[7.4.0.01,12.03,7]trideca-3(7),4,8-triene
CID 143661871
(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5-pent-4-enyl-4,5,6,7-tetrahydrocyclopenta[f]indazole
CID 89326790
ethane;1-(4-fluorophenyl)-4a-methyl-5-(2-phenylsulfanylprop-2-enyl)-4,5,6,7-tetrahydrocyclopenta[f]indazole
CID 142819479
(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5-(4-pyridin-2-ylbutyl)-4,5,6,7-tetrahydrocyclopenta[f]indazole
CID 58242824
2-cyano-N-(cyanomethyl)-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]benzenesulfonamide
CID 87306622
2-ethyl-N-[2-[1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-1-phenylethyl]butanamide
CID 91611206

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-N-[2-[(9R,10R)-4-(4-fluorophenyl)-9-methyl-4,5-diazatricyclo[7.3.1.03,7]trideca-1,3(7),5-trien-10-yl]ethyl]-2-phenylbenzenesulfonamide?
The IUPAC name of N-(cyanomethyl)-N-[2-[(9R,10R)-4-(4-fluorophenyl)-9-methyl-4,5-diazatricyclo[7.3.1.03,7]trideca-1,3(7),5-trien-10-yl]ethyl]-2-phenylbenzenesulfonamide (CID 143860130) is N-(cyanomethyl)-N-[2-[(9R,10R)-4-(4-fluorophenyl)-9-methyl-4,5-diazatricyclo[7.3.1.03,7]trideca-1,3(7),5-trien-10-yl]ethyl]-2-phenylbenzenesulfonamide.
What is the SMILES notation for N-(cyanomethyl)-N-[2-[(9R,10R)-4-(4-fluorophenyl)-9-methyl-4,5-diazatricyclo[7.3.1.03,7]trideca-1,3(7),5-trien-10-yl]ethyl]-2-phenylbenzenesulfonamide?
The canonical SMILES for N-(cyanomethyl)-N-[2-[(9R,10R)-4-(4-fluorophenyl)-9-methyl-4,5-diazatricyclo[7.3.1.03,7]trideca-1,3(7),5-trien-10-yl]ethyl]-2-phenylbenzenesulfonamide is C[C@@]12CC(=Cc3c(cnn3-c3ccc(F)cc3)C1)CC[C@@H]2CCN(CC#N)S(=O)(=O)c1ccccc1-c1ccccc1.
What is the InChIKey of N-(cyanomethyl)-N-[2-[(9R,10R)-4-(4-fluorophenyl)-9-methyl-4,5-diazatricyclo[7.3.1.03,7]trideca-1,3(7),5-trien-10-yl]ethyl]-2-phenylbenzenesulfonamide?
The InChIKey is TZEHJZMYKZYQCZ-XQJOSWFISA-N. The full InChI is InChI=1S/C34H33FN4O2S/c1-34-22-25(21-32-27(23-34)24-37-39(32)30-15-13-29(35)14-16-30)11-12-28(34)17-19-38(20-18-36)42(40,41)33-10-6-5-9-31(33)26-7-3-2-4-8-26/h2-10,13-16,21,24,28H,11-12,17,19-20,22-23H2,1H3/t28-,34-/m1/s1.
What are the key properties of N-(cyanomethyl)-N-[2-[(9R,10R)-4-(4-fluorophenyl)-9-methyl-4,5-diazatricyclo[7.3.1.03,7]trideca-1,3(7),5-trien-10-yl]ethyl]-2-phenylbenzenesulfonamide?
N-(cyanomethyl)-N-[2-[(9R,10R)-4-(4-fluorophenyl)-9-methyl-4,5-diazatricyclo[7.3.1.03,7]trideca-1,3(7),5-trien-10-yl]ethyl]-2-phenylbenzenesulfonamide has a molecular weight of 580.73 g/mol, XLogP of 7.03, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-N-[2-[(9R,10R)-4-(4-fluorophenyl)-9-methyl-4,5-diazatricyclo[7.3.1.03,7]trideca-1,3(7),5-trien-10-yl]ethyl]-2-phenylbenzenesulfonamide is sourced from PubChem (CID 143860130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).