3-chloro-4-(4-hydroxy-4-methylazepan-1-yl)sulfonylbenzonitrile

C14H17ClN2O3S — CID 107404572

IUPAC3-chloro-4-(4-hydroxy-4-methylazepan-1-yl)sulfonylbenzonitrile
SMILESCC1(O)CCCN(S(=O)(=O)c2ccc(C#N)cc2Cl)CC1
InChIInChI=1S/C14H17ClN2O3S/c1-14(18)5-2-7-17(8-6-14)21(19,20)13-4-3-11(10-16)9-12(13)15/h3-4,9,18H,2,5-8H2,1H3
InChIKeyIXQQFLKKHHBGLF-UHFFFAOYSA-N
MW328.82 g/mol
LogP2.14
Rot. Bonds2

About 3-chloro-4-(4-hydroxy-4-methylazepan-1-yl)sulfonylbenzonitrile

3-chloro-4-(4-hydroxy-4-methylazepan-1-yl)sulfonylbenzonitrile (PubChem CID 107404572) has the molecular formula C14H17ClN2O3S and a molecular weight of 328.82 g/mol. Its IUPAC name is 3-chloro-4-(4-hydroxy-4-methylazepan-1-yl)sulfonylbenzonitrile.

Molecular Properties

Compound Name3-chloro-4-(4-hydroxy-4-methylazepan-1-yl)sulfonylbenzonitrile
PubChem CID107404572
Molecular FormulaC14H17ClN2O3S
Molecular Weight328.82 g/mol
Exact Mass328.06
IUPAC Name3-chloro-4-(4-hydroxy-4-methylazepan-1-yl)sulfonylbenzonitrile
SMILESCC1(O)CCCN(S(=O)(=O)c2ccc(C#N)cc2Cl)CC1
InChIInChI=1S/C14H17ClN2O3S/c1-14(18)5-2-7-17(8-6-14)21(19,20)13-4-3-11(10-16)9-12(13)15/h3-4,9,18H,2,5-8H2,1H3
InChIKeyIXQQFLKKHHBGLF-UHFFFAOYSA-N
XLogP2.14
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.82
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2-Chloro-4-fluorophenyl)sulfonyl]-4-[(dimethylamino)methyl]-4-azepanol
CID 56903199
(4S)-1-(2-chloro-4-fluorophenyl)sulfonyl-4-[(dimethylamino)methyl]azepan-4-ol
CID 95717052
(4R)-1-(2-chloro-4-fluorophenyl)sulfonyl-4-[(dimethylamino)methyl]azepan-4-ol
CID 95717053
1-(2-Chloro-5-fluorophenyl)sulfonyl-4-methylazepan-4-ol
CID 107407111
1-(2-Chloro-4-fluorophenyl)sulfonyl-4-methylazepan-4-ol
CID 107407126
1-[(3-Chloro-4-methylphenyl)sulfonyl]-4-[(dimethylamino)methyl]-4-azepanol
CID 56905545
2-[(Hexahydro-4-hydroxy-4-methyl-1H-azepin-1-yl)sulfonyl]benzonitrile
CID 59027972
3-Chloro-4-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzonitrile
CID 104056662
3-chloro-4-[(3R)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzonitrile
CID 134374872
3-chloro-4-[(3S)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzonitrile
CID 134374875
3-Chloro-4-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinylbenzonitrile
CID 134374883
3-Chloro-4-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfinylbenzonitrile
CID 134374900

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(4-hydroxy-4-methylazepan-1-yl)sulfonylbenzonitrile?
The IUPAC name of 3-chloro-4-(4-hydroxy-4-methylazepan-1-yl)sulfonylbenzonitrile (CID 107404572) is 3-chloro-4-(4-hydroxy-4-methylazepan-1-yl)sulfonylbenzonitrile.
What is the SMILES notation for 3-chloro-4-(4-hydroxy-4-methylazepan-1-yl)sulfonylbenzonitrile?
The canonical SMILES for 3-chloro-4-(4-hydroxy-4-methylazepan-1-yl)sulfonylbenzonitrile is CC1(O)CCCN(S(=O)(=O)c2ccc(C#N)cc2Cl)CC1.
What is the InChIKey of 3-chloro-4-(4-hydroxy-4-methylazepan-1-yl)sulfonylbenzonitrile?
The InChIKey is IXQQFLKKHHBGLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O3S/c1-14(18)5-2-7-17(8-6-14)21(19,20)13-4-3-11(10-16)9-12(13)15/h3-4,9,18H,2,5-8H2,1H3.
What are the key properties of 3-chloro-4-(4-hydroxy-4-methylazepan-1-yl)sulfonylbenzonitrile?
3-chloro-4-(4-hydroxy-4-methylazepan-1-yl)sulfonylbenzonitrile has a molecular weight of 328.82 g/mol, XLogP of 2.14, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(4-hydroxy-4-methylazepan-1-yl)sulfonylbenzonitrile is sourced from PubChem (CID 107404572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).