2-[[S-(4-chlorophenyl)-N-methylsulfonimidoyl]amino]-6-(3,6-dibromocarbazol-9-yl)cyclohexan-1-ol

C25H24Br2ClN3O2S — CID 166592675

IUPAC2-[[S-(4-chlorophenyl)-N-methylsulfonimidoyl]amino]-6-(3,6-dibromocarbazol-9-yl)cyclohexan-1-ol
SMILESCN=S(=O)(NC1CCCC(n2c3ccc(Br)cc3c3cc(Br)ccc32)C1O)c1ccc(Cl)cc1
InChIInChI=1S/C25H24Br2ClN3O2S/c1-29-34(33,18-9-7-17(28)8-10-18)30-21-3-2-4-24(25(21)32)31-22-11-5-15(26)13-19(22)20-14-16(27)6-12-23(20)31/h5-14,21,24-25,32H,2-4H2,1H3,(H,29,30,33)
InChIKeyCXYRLHLQIQIYKU-UHFFFAOYSA-N
MW625.81 g/mol
LogP7.09
Rot. Bonds4

About 2-[[S-(4-chlorophenyl)-N-methylsulfonimidoyl]amino]-6-(3,6-dibromocarbazol-9-yl)cyclohexan-1-ol

2-[[S-(4-chlorophenyl)-N-methylsulfonimidoyl]amino]-6-(3,6-dibromocarbazol-9-yl)cyclohexan-1-ol (PubChem CID 166592675) has the molecular formula C25H24Br2ClN3O2S and a molecular weight of 625.81 g/mol. Its IUPAC name is 2-[[S-(4-chlorophenyl)-N-methylsulfonimidoyl]amino]-6-(3,6-dibromocarbazol-9-yl)cyclohexan-1-ol.

Molecular Properties

Compound Name2-[[S-(4-chlorophenyl)-N-methylsulfonimidoyl]amino]-6-(3,6-dibromocarbazol-9-yl)cyclohexan-1-ol
PubChem CID166592675
Molecular FormulaC25H24Br2ClN3O2S
Molecular Weight625.81 g/mol
Exact Mass622.96
IUPAC Name2-[[S-(4-chlorophenyl)-N-methylsulfonimidoyl]amino]-6-(3,6-dibromocarbazol-9-yl)cyclohexan-1-ol
SMILESCN=S(=O)(NC1CCCC(n2c3ccc(Br)cc3c3cc(Br)ccc32)C1O)c1ccc(Cl)cc1
InChIInChI=1S/C25H24Br2ClN3O2S/c1-29-34(33,18-9-7-17(28)8-10-18)30-21-3-2-4-24(25(21)32)31-22-11-5-15(26)13-19(22)20-14-16(27)6-12-23(20)31/h5-14,21,24-25,32H,2-4H2,1H3,(H,29,30,33)
InChIKeyCXYRLHLQIQIYKU-UHFFFAOYSA-N
XLogP7.09
TPSA66.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.81
LogP ≤ 57.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-N-[(2R)-3-(3,6-dichlorocarbazol-9-yl)-2-hydroxycyclohexyl]benzenesulfonamide
CID 155061442
2-carbazol-9-yl-6-[(N-methyl-S-phenylsulfonimidoyl)amino]cyclohexan-1-ol
CID 166592581
4-[S-[(3-carbazol-9-yl-2-hydroxycyclohexyl)amino]-N-methylsulfonimidoyl]benzonitrile
CID 166592631
2-[[S-(4-chlorophenyl)-N-methylsulfonimidoyl]amino]-5-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)cyclopentan-1-ol
CID 166592695
N-[(2R)-3-(3,6-dicyanocarbazol-9-yl)-2-hydroxycyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 134403567
N-[(1R,2R)-3-(3-fluorocarbazol-9-yl)-2-hydroxycyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 134402065
(3R,4S,5S)-3-[[N-(cyclopropylmethyl)-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]-5-(3,6-dichlorocarbazol-9-yl)oxan-4-ol
CID 166592415
(3R,4S,5S)-3-(3,6-dichlorocarbazol-9-yl)-5-[[N-propyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]oxan-4-ol
CID 166592503
2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-6-[[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]cyclohexan-1-ol
CID 166592384
tert-butyl (3S,4R,5R)-3-(3,6-dichlorocarbazol-9-yl)-4-hydroxy-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylate
CID 126693842
tert-butyl (3R,4R,5R)-3-(3,6-dichlorocarbazol-9-yl)-4-hydroxy-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylate
CID 135316019
4-bromo-N-[2-(bromomethyl)cyclopentyl]benzenesulfonamide
CID 106367478

Frequently Asked Questions

What is the IUPAC name of 2-[[S-(4-chlorophenyl)-N-methylsulfonimidoyl]amino]-6-(3,6-dibromocarbazol-9-yl)cyclohexan-1-ol?
The IUPAC name of 2-[[S-(4-chlorophenyl)-N-methylsulfonimidoyl]amino]-6-(3,6-dibromocarbazol-9-yl)cyclohexan-1-ol (CID 166592675) is 2-[[S-(4-chlorophenyl)-N-methylsulfonimidoyl]amino]-6-(3,6-dibromocarbazol-9-yl)cyclohexan-1-ol.
What is the SMILES notation for 2-[[S-(4-chlorophenyl)-N-methylsulfonimidoyl]amino]-6-(3,6-dibromocarbazol-9-yl)cyclohexan-1-ol?
The canonical SMILES for 2-[[S-(4-chlorophenyl)-N-methylsulfonimidoyl]amino]-6-(3,6-dibromocarbazol-9-yl)cyclohexan-1-ol is CN=S(=O)(NC1CCCC(n2c3ccc(Br)cc3c3cc(Br)ccc32)C1O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[[S-(4-chlorophenyl)-N-methylsulfonimidoyl]amino]-6-(3,6-dibromocarbazol-9-yl)cyclohexan-1-ol?
The InChIKey is CXYRLHLQIQIYKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Br2ClN3O2S/c1-29-34(33,18-9-7-17(28)8-10-18)30-21-3-2-4-24(25(21)32)31-22-11-5-15(26)13-19(22)20-14-16(27)6-12-23(20)31/h5-14,21,24-25,32H,2-4H2,1H3,(H,29,30,33).
What are the key properties of 2-[[S-(4-chlorophenyl)-N-methylsulfonimidoyl]amino]-6-(3,6-dibromocarbazol-9-yl)cyclohexan-1-ol?
2-[[S-(4-chlorophenyl)-N-methylsulfonimidoyl]amino]-6-(3,6-dibromocarbazol-9-yl)cyclohexan-1-ol has a molecular weight of 625.81 g/mol, XLogP of 7.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[S-(4-chlorophenyl)-N-methylsulfonimidoyl]amino]-6-(3,6-dibromocarbazol-9-yl)cyclohexan-1-ol is sourced from PubChem (CID 166592675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).