1-[[(1S,2S,4R)-2-azido-4-phenylmethoxycyclohexyl]methylsulfonyl]-4-methylsulfanylbenzene

C21H25N3O3S2 — CID 91229239

IUPAC1-[[(1S,2S,4R)-2-azido-4-phenylmethoxycyclohexyl]methylsulfonyl]-4-methylsulfanylbenzene
SMILESCSc1ccc(S(=O)(=O)C[C@H]2CC[C@@H](OCc3ccccc3)C[C@@H]2N=[N+]=[N-])cc1
InChIInChI=1S/C21H25N3O3S2/c1-28-19-9-11-20(12-10-19)29(25,26)15-17-7-8-18(13-21(17)23-24-22)27-14-16-5-3-2-4-6-16/h2-6,9-12,17-18,21H,7-8,13-15H2,1H3/t17-,18-,21+/m1/s1
InChIKeyMFHGWNBAXDAHOF-OPYAIIAOSA-N
MW431.58 g/mol
LogP5.25
Rot. Bonds8

About 1-[[(1S,2S,4R)-2-azido-4-phenylmethoxycyclohexyl]methylsulfonyl]-4-methylsulfanylbenzene

1-[[(1S,2S,4R)-2-azido-4-phenylmethoxycyclohexyl]methylsulfonyl]-4-methylsulfanylbenzene (PubChem CID 91229239) has the molecular formula C21H25N3O3S2 and a molecular weight of 431.58 g/mol. Its IUPAC name is 1-[[(1S,2S,4R)-2-azido-4-phenylmethoxycyclohexyl]methylsulfonyl]-4-methylsulfanylbenzene.

Molecular Properties

Compound Name1-[[(1S,2S,4R)-2-azido-4-phenylmethoxycyclohexyl]methylsulfonyl]-4-methylsulfanylbenzene
PubChem CID91229239
Molecular FormulaC21H25N3O3S2
Molecular Weight431.58 g/mol
Exact Mass431.13
IUPAC Name1-[[(1S,2S,4R)-2-azido-4-phenylmethoxycyclohexyl]methylsulfonyl]-4-methylsulfanylbenzene
SMILESCSc1ccc(S(=O)(=O)C[C@H]2CC[C@@H](OCc3ccccc3)C[C@@H]2N=[N+]=[N-])cc1
InChIInChI=1S/C21H25N3O3S2/c1-28-19-9-11-20(12-10-19)29(25,26)15-17-7-8-18(13-21(17)23-24-22)27-14-16-5-3-2-4-6-16/h2-6,9-12,17-18,21H,7-8,13-15H2,1H3/t17-,18-,21+/m1/s1
InChIKeyMFHGWNBAXDAHOF-OPYAIIAOSA-N
XLogP5.25
TPSA92.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.58
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

[(3R,4R)-3,4-diazidocyclopentyl]oxymethylbenzene
CID 58822158
(2-azido-4-phenylmethoxycyclopentyl) acetate
CID 126646228
[(1R,3S,4R,6S)-3-acetyloxy-4,6-diazido-2-phenylmethoxycyclohexyl] acetate
CID 102410576
[(1S,2S,3S,5R,6R)-3-azido-2,6-bis(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexyl]oxymethylbenzene
CID 10507155
[(2S)-5-azido-2-(phenylmethoxymethyl)oxan-4-yl] methanesulfonate
CID 101407936
tert-butyl N-[(3S)-1-[(1S,2R,4R)-4-azido-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]-3-methyl-2-oxopyrrolidin-3-yl]carbamate
CID 90896875
(1R,2R,5S)-5-phenylmethoxy-2-phenylsulfanylcyclohexan-1-amine
CID 10448310
(2-azidocyclopentyl)-phenylmethoxymethanesulfonic acid
CID 175367891
(3R,4R,6R)-3-azido-6-fluoro-4-phenylmethoxyazepan-1-ium
CID 102198313
[(1R,2S,4R)-2-methoxy-4-phenylmethoxycyclohexyl] methanesulfonate
CID 21075097
(3R,4R,6S)-3-azido-6-fluoro-4-phenylmethoxyazepan-1-ium
CID 102198311
3-phenylmethoxycyclopentan-1-amine
CID 79421215

Frequently Asked Questions

What is the IUPAC name of 1-[[(1S,2S,4R)-2-azido-4-phenylmethoxycyclohexyl]methylsulfonyl]-4-methylsulfanylbenzene?
The IUPAC name of 1-[[(1S,2S,4R)-2-azido-4-phenylmethoxycyclohexyl]methylsulfonyl]-4-methylsulfanylbenzene (CID 91229239) is 1-[[(1S,2S,4R)-2-azido-4-phenylmethoxycyclohexyl]methylsulfonyl]-4-methylsulfanylbenzene.
What is the SMILES notation for 1-[[(1S,2S,4R)-2-azido-4-phenylmethoxycyclohexyl]methylsulfonyl]-4-methylsulfanylbenzene?
The canonical SMILES for 1-[[(1S,2S,4R)-2-azido-4-phenylmethoxycyclohexyl]methylsulfonyl]-4-methylsulfanylbenzene is CSc1ccc(S(=O)(=O)C[C@H]2CC[C@@H](OCc3ccccc3)C[C@@H]2N=[N+]=[N-])cc1.
What is the InChIKey of 1-[[(1S,2S,4R)-2-azido-4-phenylmethoxycyclohexyl]methylsulfonyl]-4-methylsulfanylbenzene?
The InChIKey is MFHGWNBAXDAHOF-OPYAIIAOSA-N. The full InChI is InChI=1S/C21H25N3O3S2/c1-28-19-9-11-20(12-10-19)29(25,26)15-17-7-8-18(13-21(17)23-24-22)27-14-16-5-3-2-4-6-16/h2-6,9-12,17-18,21H,7-8,13-15H2,1H3/t17-,18-,21+/m1/s1.
What are the key properties of 1-[[(1S,2S,4R)-2-azido-4-phenylmethoxycyclohexyl]methylsulfonyl]-4-methylsulfanylbenzene?
1-[[(1S,2S,4R)-2-azido-4-phenylmethoxycyclohexyl]methylsulfonyl]-4-methylsulfanylbenzene has a molecular weight of 431.58 g/mol, XLogP of 5.25, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1S,2S,4R)-2-azido-4-phenylmethoxycyclohexyl]methylsulfonyl]-4-methylsulfanylbenzene is sourced from PubChem (CID 91229239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).