4-N-[[2-methoxy-5-(4-methylsulfonylphenyl)phenyl]methyl]cyclohexane-1,4-diamine

C21H28N2O3S — CID 69166234

IUPAC4-N-[[2-methoxy-5-(4-methylsulfonylphenyl)phenyl]methyl]cyclohexane-1,4-diamine
SMILESCOc1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1CNC1CCC(N)CC1
InChIInChI=1S/C21H28N2O3S/c1-26-21-12-5-16(15-3-10-20(11-4-15)27(2,24)25)13-17(21)14-23-19-8-6-18(22)7-9-19/h3-5,10-13,18-19,23H,6-9,14,22H2,1-2H3
InChIKeyAKQOWXCGRRLXDI-UHFFFAOYSA-N
MW388.53 g/mol
LogP3.13
Rot. Bonds6

About 4-N-[[2-methoxy-5-(4-methylsulfonylphenyl)phenyl]methyl]cyclohexane-1,4-diamine

4-N-[[2-methoxy-5-(4-methylsulfonylphenyl)phenyl]methyl]cyclohexane-1,4-diamine (PubChem CID 69166234) has the molecular formula C21H28N2O3S and a molecular weight of 388.53 g/mol. Its IUPAC name is 4-N-[[2-methoxy-5-(4-methylsulfonylphenyl)phenyl]methyl]cyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-[[2-methoxy-5-(4-methylsulfonylphenyl)phenyl]methyl]cyclohexane-1,4-diamine
PubChem CID69166234
Molecular FormulaC21H28N2O3S
Molecular Weight388.53 g/mol
Exact Mass388.18
IUPAC Name4-N-[[2-methoxy-5-(4-methylsulfonylphenyl)phenyl]methyl]cyclohexane-1,4-diamine
SMILESCOc1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1CNC1CCC(N)CC1
InChIInChI=1S/C21H28N2O3S/c1-26-21-12-5-16(15-3-10-20(11-4-15)27(2,24)25)13-17(21)14-23-19-8-6-18(22)7-9-19/h3-5,10-13,18-19,23H,6-9,14,22H2,1-2H3
InChIKeyAKQOWXCGRRLXDI-UHFFFAOYSA-N
XLogP3.13
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.53
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-N-[[2-methoxy-5-(4-methylsulfonylphenyl)phenyl]methyl]cyclohexane-1,4-diamine with MolForge

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Related Compounds

1-[2-methoxy-5-(4-methylsulfonylphenyl)phenyl]-N-methylmethanamine
CID 56717548
N-[[5-(4-chlorophenyl)-2-methoxyphenyl]methyl]cyclopropanamine
CID 61025295
[4-[[5-[4-(methanesulfonamido)phenyl]-2-methoxyphenyl]methylamino]cyclohexyl]-methylcarbamic acid
CID 69165744
[4-[4-methoxy-3-[[[4-(methylamino)cyclohexyl]amino]methyl]phenyl]phenyl]methanol;hydrochloride
CID 69166582
N-[(2-methoxy-5-nitrophenyl)methyl]cyclopentanamine
CID 43082634
[4-[[5-[4-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]methylamino]cyclohexyl]methylcarbamic acid
CID 69189143
N-[(2,5-dimethoxyphenyl)methyl]cyclopropanamine;hydrochloride
CID 167726962
3-N-[(4-methylsulfonylphenyl)methyl]cyclopentane-1,3-diamine
CID 79461145
N-[[5-(4-bromothiophen-3-yl)-2-methoxyphenyl]methyl]cyclopropanamine
CID 79602381
2,2,2-trifluoroacetic acid;2,2,2-trifluoro-1-[4-[4-methoxy-3-[[[4-(methylamino)cyclohexyl]amino]methyl]phenyl]phenyl]ethanone
CID 87719605
4-N-[[5-(6-fluoro-3-pyridinyl)-2-methoxyphenyl]methyl]-1-N-methylcyclohexane-1,4-diamine
CID 69165178
1-[3-[4-methoxy-3-[[[4-(methylamino)cyclohexyl]amino]methyl]phenyl]phenyl]ethanone;hydrochloride
CID 69166885

Frequently Asked Questions

What is the IUPAC name of 4-N-[[2-methoxy-5-(4-methylsulfonylphenyl)phenyl]methyl]cyclohexane-1,4-diamine?
The IUPAC name of 4-N-[[2-methoxy-5-(4-methylsulfonylphenyl)phenyl]methyl]cyclohexane-1,4-diamine (CID 69166234) is 4-N-[[2-methoxy-5-(4-methylsulfonylphenyl)phenyl]methyl]cyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-[[2-methoxy-5-(4-methylsulfonylphenyl)phenyl]methyl]cyclohexane-1,4-diamine?
The canonical SMILES for 4-N-[[2-methoxy-5-(4-methylsulfonylphenyl)phenyl]methyl]cyclohexane-1,4-diamine is COc1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1CNC1CCC(N)CC1.
What is the InChIKey of 4-N-[[2-methoxy-5-(4-methylsulfonylphenyl)phenyl]methyl]cyclohexane-1,4-diamine?
The InChIKey is AKQOWXCGRRLXDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3S/c1-26-21-12-5-16(15-3-10-20(11-4-15)27(2,24)25)13-17(21)14-23-19-8-6-18(22)7-9-19/h3-5,10-13,18-19,23H,6-9,14,22H2,1-2H3.
What are the key properties of 4-N-[[2-methoxy-5-(4-methylsulfonylphenyl)phenyl]methyl]cyclohexane-1,4-diamine?
4-N-[[2-methoxy-5-(4-methylsulfonylphenyl)phenyl]methyl]cyclohexane-1,4-diamine has a molecular weight of 388.53 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[[2-methoxy-5-(4-methylsulfonylphenyl)phenyl]methyl]cyclohexane-1,4-diamine is sourced from PubChem (CID 69166234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).