3-[[[4-cyano-4-(3-methoxyphenyl)cyclohexyl]amino]methyl]benzenesulfonamide

C21H25N3O3S — CID 23133731

IUPAC3-[[[4-cyano-4-(3-methoxyphenyl)cyclohexyl]amino]methyl]benzenesulfonamide
SMILESCOc1cccc(C2(C#N)CCC(NCc3cccc(S(N)(=O)=O)c3)CC2)c1
InChIInChI=1S/C21H25N3O3S/c1-27-19-6-3-5-17(13-19)21(15-22)10-8-18(9-11-21)24-14-16-4-2-7-20(12-16)28(23,25)26/h2-7,12-13,18,24H,8-11,14H2,1H3,(H2,23,25,26)
InChIKeyPJMLHEHFKGMWDN-UHFFFAOYSA-N
MW399.52 g/mol
LogP2.84
Rot. Bonds6

About 3-[[[4-cyano-4-(3-methoxyphenyl)cyclohexyl]amino]methyl]benzenesulfonamide

3-[[[4-cyano-4-(3-methoxyphenyl)cyclohexyl]amino]methyl]benzenesulfonamide (PubChem CID 23133731) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is 3-[[[4-cyano-4-(3-methoxyphenyl)cyclohexyl]amino]methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-[[[4-cyano-4-(3-methoxyphenyl)cyclohexyl]amino]methyl]benzenesulfonamide
PubChem CID23133731
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC Name3-[[[4-cyano-4-(3-methoxyphenyl)cyclohexyl]amino]methyl]benzenesulfonamide
SMILESCOc1cccc(C2(C#N)CCC(NCc3cccc(S(N)(=O)=O)c3)CC2)c1
InChIInChI=1S/C21H25N3O3S/c1-27-19-6-3-5-17(13-19)21(15-22)10-8-18(9-11-21)24-14-16-4-2-7-20(12-16)28(23,25)26/h2-7,12-13,18,24H,8-11,14H2,1H3,(H2,23,25,26)
InChIKeyPJMLHEHFKGMWDN-UHFFFAOYSA-N
XLogP2.84
TPSA105.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[4-cyano-4-(3-methoxyphenyl)cyclohexyl]amino]benzenesulfonamide
CID 23133806
1-(3-methoxyphenyl)-4-[(4-phenylphenyl)methylamino]cyclohexane-1-carbonitrile
CID 23133727
1-(3-methoxyphenyl)-4-(2-phenylethylamino)cyclohexane-1-carbonitrile
CID 23133712
1-(3-methoxyphenyl)-4-(piperidin-4-ylamino)cyclohexane-1-carbonitrile;dihydrochloride
CID 23133669
1-(3-methoxyphenyl)cyclopentane-1-carbonitrile
CID 15030110
4-[(3-methoxyphenyl)methylamino]cyclohexane-1-carbonitrile
CID 115150172
1-methoxy-3-[4-[(4-phenylphenyl)methylamino]-1-[(sulfamoylamino)methyl]cyclohexyl]benzene
CID 23160987
3-[[(3,5-dimethylcyclohexyl)amino]methyl]benzenesulfonamide
CID 64752597
N-[1-(3-methoxyphenyl)-4-[(4-phenylphenyl)methylamino]cyclohexyl]methanesulfonamide
CID 23161188
4-(4-benzylpiperazin-1-yl)-1-(3-methoxyphenyl)cyclohexane-1-carbonitrile
CID 23133797
3-methoxybenzenesulfonamide
CID 14763060
1-(3-methoxyphenyl)-4-piperidin-1-ylcyclohexane-1-carbonitrile
CID 23133805

Frequently Asked Questions

What is the IUPAC name of 3-[[[4-cyano-4-(3-methoxyphenyl)cyclohexyl]amino]methyl]benzenesulfonamide?
The IUPAC name of 3-[[[4-cyano-4-(3-methoxyphenyl)cyclohexyl]amino]methyl]benzenesulfonamide (CID 23133731) is 3-[[[4-cyano-4-(3-methoxyphenyl)cyclohexyl]amino]methyl]benzenesulfonamide.
What is the SMILES notation for 3-[[[4-cyano-4-(3-methoxyphenyl)cyclohexyl]amino]methyl]benzenesulfonamide?
The canonical SMILES for 3-[[[4-cyano-4-(3-methoxyphenyl)cyclohexyl]amino]methyl]benzenesulfonamide is COc1cccc(C2(C#N)CCC(NCc3cccc(S(N)(=O)=O)c3)CC2)c1.
What is the InChIKey of 3-[[[4-cyano-4-(3-methoxyphenyl)cyclohexyl]amino]methyl]benzenesulfonamide?
The InChIKey is PJMLHEHFKGMWDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-27-19-6-3-5-17(13-19)21(15-22)10-8-18(9-11-21)24-14-16-4-2-7-20(12-16)28(23,25)26/h2-7,12-13,18,24H,8-11,14H2,1H3,(H2,23,25,26).
What are the key properties of 3-[[[4-cyano-4-(3-methoxyphenyl)cyclohexyl]amino]methyl]benzenesulfonamide?
3-[[[4-cyano-4-(3-methoxyphenyl)cyclohexyl]amino]methyl]benzenesulfonamide has a molecular weight of 399.52 g/mol, XLogP of 2.84, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[4-cyano-4-(3-methoxyphenyl)cyclohexyl]amino]methyl]benzenesulfonamide is sourced from PubChem (CID 23133731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).