[9b-(4-chloro-3-methylphenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-[4-(dihydroxymethyl)-1-hydroxycyclohexyl]methanone

C30H31ClF7NO6S — CID 166668759

IUPAC[9b-(4-chloro-3-methylphenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-[4-(dihydroxymethyl)-1-hydroxycyclohexyl]methanone
SMILESCc1cc(S(=O)(=O)C23CCN(C(=O)C4(O)CCC(C(O)O)CC4)C2CCc2cc(C(F)(C(F)(F)F)C(F)(F)F)ccc23)ccc1Cl
InChIInChI=1S/C30H31ClF7NO6S/c1-16-14-20(4-6-22(16)31)46(44,45)27-12-13-39(25(42)26(43)10-8-17(9-11-26)24(40)41)23(27)7-2-18-15-19(3-5-21(18)27)28(32,29(33,34)35)30(36,37)38/h3-6,14-15,17,23-24,40-41,43H,2,7-13H2,1H3
InChIKeyCDLZLBAENNNEFM-UHFFFAOYSA-N
MW702.09 g/mol
LogP5.39
Rot. Bonds5

About [9b-(4-chloro-3-methylphenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-[4-(dihydroxymethyl)-1-hydroxycyclohexyl]methanone

[9b-(4-chloro-3-methylphenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-[4-(dihydroxymethyl)-1-hydroxycyclohexyl]methanone (PubChem CID 166668759) has the molecular formula C30H31ClF7NO6S and a molecular weight of 702.09 g/mol. Its IUPAC name is [9b-(4-chloro-3-methylphenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-[4-(dihydroxymethyl)-1-hydroxycyclohexyl]methanone.

Molecular Properties

Compound Name[9b-(4-chloro-3-methylphenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-[4-(dihydroxymethyl)-1-hydroxycyclohexyl]methanone
PubChem CID166668759
Molecular FormulaC30H31ClF7NO6S
Molecular Weight702.09 g/mol
Exact Mass701.14
IUPAC Name[9b-(4-chloro-3-methylphenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-[4-(dihydroxymethyl)-1-hydroxycyclohexyl]methanone
SMILESCc1cc(S(=O)(=O)C23CCN(C(=O)C4(O)CCC(C(O)O)CC4)C2CCc2cc(C(F)(C(F)(F)F)C(F)(F)F)ccc23)ccc1Cl
InChIInChI=1S/C30H31ClF7NO6S/c1-16-14-20(4-6-22(16)31)46(44,45)27-12-13-39(25(42)26(43)10-8-17(9-11-26)24(40)41)23(27)7-2-18-15-19(3-5-21(18)27)28(32,29(33,34)35)30(36,37)38/h3-6,14-15,17,23-24,40-41,43H,2,7-13H2,1H3
InChIKeyCDLZLBAENNNEFM-UHFFFAOYSA-N
XLogP5.39
TPSA115.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.09
LogP ≤ 55.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [9b-(4-chloro-3-methylphenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-[4-(dihydroxymethyl)-1-hydroxycyclohexyl]methanone with MolForge

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Related Compounds

[9b-(3-chloro-4-methylphenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1-hydroxycyclohexyl)methanone;formic acid
CID 145184176
[9b-(3,4-difluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(4-hydroxy-1,1-dioxothian-4-yl)methanone
CID 122679269
4-[9b-(3-chloro-4-methylphenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]cyclohexane-1-carboxylic acid
CID 122678587
[9b-(3-chloro-4-methylphenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(4-methylcyclohexyl)methanone
CID 145184061
1-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-3,3,3-trifluoro-2,2-dimethylpropan-1-one
CID 122678665
[9b-(3,4-dimethylphenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(7-hydroxyspiro[3.5]nonan-2-yl)methanone
CID 162597503
4-[9b-(3-chlorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid
CID 122678707
4-[9b-(4-cyclopropylphenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid
CID 122679023
tert-butyl (3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carboxylate
CID 122669223
4-[(3aR,9bR)-9b-(benzenesulfonyl)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-4-methylcyclohexane-1-carboxylic acid
CID 122678851
[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(4-fluorooxan-4-yl)methanone
CID 122669095
[9b-(4-chlorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(4-ethylcyclohexyl)methanone
CID 145184214

Frequently Asked Questions

What is the IUPAC name of [9b-(4-chloro-3-methylphenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-[4-(dihydroxymethyl)-1-hydroxycyclohexyl]methanone?
The IUPAC name of [9b-(4-chloro-3-methylphenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-[4-(dihydroxymethyl)-1-hydroxycyclohexyl]methanone (CID 166668759) is [9b-(4-chloro-3-methylphenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-[4-(dihydroxymethyl)-1-hydroxycyclohexyl]methanone.
What is the SMILES notation for [9b-(4-chloro-3-methylphenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-[4-(dihydroxymethyl)-1-hydroxycyclohexyl]methanone?
The canonical SMILES for [9b-(4-chloro-3-methylphenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-[4-(dihydroxymethyl)-1-hydroxycyclohexyl]methanone is Cc1cc(S(=O)(=O)C23CCN(C(=O)C4(O)CCC(C(O)O)CC4)C2CCc2cc(C(F)(C(F)(F)F)C(F)(F)F)ccc23)ccc1Cl.
What is the InChIKey of [9b-(4-chloro-3-methylphenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-[4-(dihydroxymethyl)-1-hydroxycyclohexyl]methanone?
The InChIKey is CDLZLBAENNNEFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClF7NO6S/c1-16-14-20(4-6-22(16)31)46(44,45)27-12-13-39(25(42)26(43)10-8-17(9-11-26)24(40)41)23(27)7-2-18-15-19(3-5-21(18)27)28(32,29(33,34)35)30(36,37)38/h3-6,14-15,17,23-24,40-41,43H,2,7-13H2,1H3.
What are the key properties of [9b-(4-chloro-3-methylphenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-[4-(dihydroxymethyl)-1-hydroxycyclohexyl]methanone?
[9b-(4-chloro-3-methylphenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-[4-(dihydroxymethyl)-1-hydroxycyclohexyl]methanone has a molecular weight of 702.09 g/mol, XLogP of 5.39, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [9b-(4-chloro-3-methylphenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-[4-(dihydroxymethyl)-1-hydroxycyclohexyl]methanone is sourced from PubChem (CID 166668759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).