(1R,3R,4S)-3-chloro-4-methyl-9-(4-methylphenyl)sulfonyl-1-phenyl-1,2,3,4-tetrahydrocarbazole

C26H24ClNO2S — CID 139095266

IUPAC(1R,3R,4S)-3-chloro-4-methyl-9-(4-methylphenyl)sulfonyl-1-phenyl-1,2,3,4-tetrahydrocarbazole
SMILESCc1ccc(S(=O)(=O)n2c3c(c4ccccc42)[C@H](C)[C@H](Cl)C[C@@H]3c2ccccc2)cc1
InChIInChI=1S/C26H24ClNO2S/c1-17-12-14-20(15-13-17)31(29,30)28-24-11-7-6-10-21(24)25-18(2)23(27)16-22(26(25)28)19-8-4-3-5-9-19/h3-15,18,22-23H,16H2,1-2H3/t18-,22-,23-/m1/s1
InChIKeyNYNKCIHUVOYQRS-SXSPYAJSSA-N
MW450.00 g/mol
LogP6.43
Rot. Bonds3

About (1R,3R,4S)-3-chloro-4-methyl-9-(4-methylphenyl)sulfonyl-1-phenyl-1,2,3,4-tetrahydrocarbazole

(1R,3R,4S)-3-chloro-4-methyl-9-(4-methylphenyl)sulfonyl-1-phenyl-1,2,3,4-tetrahydrocarbazole (PubChem CID 139095266) has the molecular formula C26H24ClNO2S and a molecular weight of 450.00 g/mol. Its IUPAC name is (1R,3R,4S)-3-chloro-4-methyl-9-(4-methylphenyl)sulfonyl-1-phenyl-1,2,3,4-tetrahydrocarbazole.

Molecular Properties

Compound Name(1R,3R,4S)-3-chloro-4-methyl-9-(4-methylphenyl)sulfonyl-1-phenyl-1,2,3,4-tetrahydrocarbazole
PubChem CID139095266
Molecular FormulaC26H24ClNO2S
Molecular Weight450.00 g/mol
Exact Mass449.12
IUPAC Name(1R,3R,4S)-3-chloro-4-methyl-9-(4-methylphenyl)sulfonyl-1-phenyl-1,2,3,4-tetrahydrocarbazole
SMILESCc1ccc(S(=O)(=O)n2c3c(c4ccccc42)[C@H](C)[C@H](Cl)C[C@@H]3c2ccccc2)cc1
InChIInChI=1S/C26H24ClNO2S/c1-17-12-14-20(15-13-17)31(29,30)28-24-11-7-6-10-21(24)25-18(2)23(27)16-22(26(25)28)19-8-4-3-5-9-19/h3-15,18,22-23H,16H2,1-2H3/t18-,22-,23-/m1/s1
InChIKeyNYNKCIHUVOYQRS-SXSPYAJSSA-N
XLogP6.43
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.00
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-1-(4-methylphenyl)sulfonyl-2-[(1R,2S)-2-phenylcyclopropyl]indole
CID 137395262
(2R,3R)-4-(4-methylphenyl)sulfonyl-2,3-diphenyl-2,3-dihydro-1H-cyclopenta[b]indole
CID 132600987
(1S,12R)-9-(4-methylphenyl)sulfonyl-9-azatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-15-one
CID 162413828
(2R,3R)-2,3-bis(4-chlorophenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1H-cyclopenta[b]indole
CID 132600989
3-methyl-1-(4-methylphenyl)-9-(4-methylphenyl)sulfonylpyrido[3,4-b]indole
CID 132547779
(1R,12R)-3-(4-methylphenyl)sulfonyl-15-oxa-3-azatetracyclo[10.2.1.02,10.04,9]pentadeca-2(10),4,6,8,13-pentaene
CID 102127651
4-ethenyl-9-(4-methylphenyl)sulfonyl-1,2,3,4-tetrahydrocarbazole
CID 24874540
[1-(4-methylphenyl)sulfonyl-3-phenylindol-2-yl]methylphosphane
CID 175023681
(12bR)-12-(4-methylphenyl)sulfonyl-1,3,4,6,7,12b-hexahydroindolo[2,3-a]quinolizin-2-one
CID 11418003
4-methyl-1-(4-methylphenyl)sulfonyl-3-phenyl-2,3-dihydropyrrole
CID 54671505
9-(4-methylphenyl)sulfonyl-1-phenylthiopyrano[3,4-b]indole-3-thione
CID 50936650
1-(4-methylphenyl)sulfonyl-6-phenyl-2,6-dihydropyridin-3-one
CID 102530463

Frequently Asked Questions

What is the IUPAC name of (1R,3R,4S)-3-chloro-4-methyl-9-(4-methylphenyl)sulfonyl-1-phenyl-1,2,3,4-tetrahydrocarbazole?
The IUPAC name of (1R,3R,4S)-3-chloro-4-methyl-9-(4-methylphenyl)sulfonyl-1-phenyl-1,2,3,4-tetrahydrocarbazole (CID 139095266) is (1R,3R,4S)-3-chloro-4-methyl-9-(4-methylphenyl)sulfonyl-1-phenyl-1,2,3,4-tetrahydrocarbazole.
What is the SMILES notation for (1R,3R,4S)-3-chloro-4-methyl-9-(4-methylphenyl)sulfonyl-1-phenyl-1,2,3,4-tetrahydrocarbazole?
The canonical SMILES for (1R,3R,4S)-3-chloro-4-methyl-9-(4-methylphenyl)sulfonyl-1-phenyl-1,2,3,4-tetrahydrocarbazole is Cc1ccc(S(=O)(=O)n2c3c(c4ccccc42)[C@H](C)[C@H](Cl)C[C@@H]3c2ccccc2)cc1.
What is the InChIKey of (1R,3R,4S)-3-chloro-4-methyl-9-(4-methylphenyl)sulfonyl-1-phenyl-1,2,3,4-tetrahydrocarbazole?
The InChIKey is NYNKCIHUVOYQRS-SXSPYAJSSA-N. The full InChI is InChI=1S/C26H24ClNO2S/c1-17-12-14-20(15-13-17)31(29,30)28-24-11-7-6-10-21(24)25-18(2)23(27)16-22(26(25)28)19-8-4-3-5-9-19/h3-15,18,22-23H,16H2,1-2H3/t18-,22-,23-/m1/s1.
What are the key properties of (1R,3R,4S)-3-chloro-4-methyl-9-(4-methylphenyl)sulfonyl-1-phenyl-1,2,3,4-tetrahydrocarbazole?
(1R,3R,4S)-3-chloro-4-methyl-9-(4-methylphenyl)sulfonyl-1-phenyl-1,2,3,4-tetrahydrocarbazole has a molecular weight of 450.00 g/mol, XLogP of 6.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4S)-3-chloro-4-methyl-9-(4-methylphenyl)sulfonyl-1-phenyl-1,2,3,4-tetrahydrocarbazole is sourced from PubChem (CID 139095266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).