2-(benzenesulfonyl)-2-(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl)-N-[(4-cyanophenyl)methyl]-2-fluoro-N-methylacetamide

C29H25ClFN3O3S — CID 67011783

IUPAC2-(benzenesulfonyl)-2-(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl)-N-[(4-cyanophenyl)methyl]-2-fluoro-N-methylacetamide
SMILESCN(Cc1ccc(C#N)cc1)C(=O)C(F)(C1CCc2c([nH]c3ccc(Cl)cc23)C1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H25ClFN3O3S/c1-34(18-20-9-7-19(17-32)8-10-20)28(35)29(31,38(36,37)23-5-3-2-4-6-23)21-11-13-24-25-16-22(30)12-14-26(25)33-27(24)15-21/h2-10,12,14,16,21,33H,11,13,15,18H2,1H3
InChIKeyRHOGTWGVJNVZGO-UHFFFAOYSA-N
MW550.06 g/mol
LogP5.60
Rot. Bonds6

About 2-(benzenesulfonyl)-2-(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl)-N-[(4-cyanophenyl)methyl]-2-fluoro-N-methylacetamide

2-(benzenesulfonyl)-2-(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl)-N-[(4-cyanophenyl)methyl]-2-fluoro-N-methylacetamide (PubChem CID 67011783) has the molecular formula C29H25ClFN3O3S and a molecular weight of 550.06 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-2-(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl)-N-[(4-cyanophenyl)methyl]-2-fluoro-N-methylacetamide.

Molecular Properties

Compound Name2-(benzenesulfonyl)-2-(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl)-N-[(4-cyanophenyl)methyl]-2-fluoro-N-methylacetamide
PubChem CID67011783
Molecular FormulaC29H25ClFN3O3S
Molecular Weight550.06 g/mol
Exact Mass549.13
IUPAC Name2-(benzenesulfonyl)-2-(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl)-N-[(4-cyanophenyl)methyl]-2-fluoro-N-methylacetamide
SMILESCN(Cc1ccc(C#N)cc1)C(=O)C(F)(C1CCc2c([nH]c3ccc(Cl)cc23)C1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H25ClFN3O3S/c1-34(18-20-9-7-19(17-32)8-10-20)28(35)29(31,38(36,37)23-5-3-2-4-6-23)21-11-13-24-25-16-22(30)12-14-26(25)33-27(24)15-21/h2-10,12,14,16,21,33H,11,13,15,18H2,1H3
InChIKeyRHOGTWGVJNVZGO-UHFFFAOYSA-N
XLogP5.60
TPSA94.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.06
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

2-(benzenesulfonyl)-2-(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl)-2-fluoroacetonitrile
CID 11315631
methyl 2-(3-chlorophenyl)sulfonyl-2-(7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl)-2-fluoroacetate
CID 11442450
diethyl 2-(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl)-2-(trideuteriomethyl)propanedioate
CID 45039002
6-chloro-2,3,4,9-tetrahydro-1H-carbazole-2-carboxylic acid
CID 21452712
[benzenesulfonyl-(2-chloro-6,7,8,9-tetrahydro-5H-pyrido[3,2-b]indol-7-yl)-fluoromethyl] acetate
CID 150069448
2-[(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl)methyl]propanedioic acid
CID 23463663
N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-2-pyridin-3-ylsulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxamide;2,2,2-trifluoroacetic acid
CID 66589721
2-(7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl)acetic acid
CID 71384182
6-ethyl-2,3,4,9-tetrahydro-1H-carbazole-2-carboxylic acid
CID 21452714
N-[(4-cyanophenyl)methyl]-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-methylbenzamide
CID 39858935
N-(benzenesulfonyl)-N-[(4-cyanophenyl)methyl]benzenesulfonamide
CID 135065156
3,5-dichloro-N-[(4-fluorophenyl)methyl]-N-methyl-1H-indole-2-carboxamide
CID 55913427

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-2-(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl)-N-[(4-cyanophenyl)methyl]-2-fluoro-N-methylacetamide?
The IUPAC name of 2-(benzenesulfonyl)-2-(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl)-N-[(4-cyanophenyl)methyl]-2-fluoro-N-methylacetamide (CID 67011783) is 2-(benzenesulfonyl)-2-(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl)-N-[(4-cyanophenyl)methyl]-2-fluoro-N-methylacetamide.
What is the SMILES notation for 2-(benzenesulfonyl)-2-(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl)-N-[(4-cyanophenyl)methyl]-2-fluoro-N-methylacetamide?
The canonical SMILES for 2-(benzenesulfonyl)-2-(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl)-N-[(4-cyanophenyl)methyl]-2-fluoro-N-methylacetamide is CN(Cc1ccc(C#N)cc1)C(=O)C(F)(C1CCc2c([nH]c3ccc(Cl)cc23)C1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonyl)-2-(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl)-N-[(4-cyanophenyl)methyl]-2-fluoro-N-methylacetamide?
The InChIKey is RHOGTWGVJNVZGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClFN3O3S/c1-34(18-20-9-7-19(17-32)8-10-20)28(35)29(31,38(36,37)23-5-3-2-4-6-23)21-11-13-24-25-16-22(30)12-14-26(25)33-27(24)15-21/h2-10,12,14,16,21,33H,11,13,15,18H2,1H3.
What are the key properties of 2-(benzenesulfonyl)-2-(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl)-N-[(4-cyanophenyl)methyl]-2-fluoro-N-methylacetamide?
2-(benzenesulfonyl)-2-(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl)-N-[(4-cyanophenyl)methyl]-2-fluoro-N-methylacetamide has a molecular weight of 550.06 g/mol, XLogP of 5.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-2-(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl)-N-[(4-cyanophenyl)methyl]-2-fluoro-N-methylacetamide is sourced from PubChem (CID 67011783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).