[4-[(3-chlorophenyl)sulfonyl-methylamino]-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] benzoate

C30H35ClN2O5S — CID 167321815

IUPAC[4-[(3-chlorophenyl)sulfonyl-methylamino]-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] benzoate
SMILESCOc1cccc(C2(OC(=O)c3ccccc3)CCC(N(C)S(=O)(=O)c3cccc(Cl)c3)CC2CN(C)C)c1
InChIInChI=1S/C30H35ClN2O5S/c1-32(2)21-24-18-26(33(3)39(35,36)28-15-9-13-25(31)20-28)16-17-30(24,23-12-8-14-27(19-23)37-4)38-29(34)22-10-6-5-7-11-22/h5-15,19-20,24,26H,16-18,21H2,1-4H3
InChIKeyAEFNTMQWZUKYSQ-UHFFFAOYSA-N
MW571.14 g/mol
LogP5.45
Rot. Bonds9

About [4-[(3-chlorophenyl)sulfonyl-methylamino]-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] benzoate

[4-[(3-chlorophenyl)sulfonyl-methylamino]-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] benzoate (PubChem CID 167321815) has the molecular formula C30H35ClN2O5S and a molecular weight of 571.14 g/mol. Its IUPAC name is [4-[(3-chlorophenyl)sulfonyl-methylamino]-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] benzoate.

Molecular Properties

Compound Name[4-[(3-chlorophenyl)sulfonyl-methylamino]-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] benzoate
PubChem CID167321815
Molecular FormulaC30H35ClN2O5S
Molecular Weight571.14 g/mol
Exact Mass570.20
IUPAC Name[4-[(3-chlorophenyl)sulfonyl-methylamino]-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] benzoate
SMILESCOc1cccc(C2(OC(=O)c3ccccc3)CCC(N(C)S(=O)(=O)c3cccc(Cl)c3)CC2CN(C)C)c1
InChIInChI=1S/C30H35ClN2O5S/c1-32(2)21-24-18-26(33(3)39(35,36)28-15-9-13-25(31)20-28)16-17-30(24,23-12-8-14-27(19-23)37-4)38-29(34)22-10-6-5-7-11-22/h5-15,19-20,24,26H,16-18,21H2,1-4H3
InChIKeyAEFNTMQWZUKYSQ-UHFFFAOYSA-N
XLogP5.45
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.14
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-amino-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] benzoate
CID 156703364
[(1R,2R)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] 2-hydroxybenzoate
CID 54049196
[(1R,2R)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] acetate
CID 54047851
3-[(1R,2R)-1-[3-(4-chloro-2-hydroxybenzoyl)oxyphenyl]-2-[(dimethylamino)methyl]cyclohexyl]oxycarbonylbenzoic acid
CID 174800769
[(3S,4R)-3-[(dimethylamino)methyl]-4-(3-methoxyphenyl)oxan-4-yl] acetate
CID 15050160
N-benzyl-N-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexyl]thiophene-2-sulfonamide
CID 156703375
1-(3-chlorophenyl)-2-[(dimethylamino)methyl]-4-[(3-methoxyphenyl)methyl]cyclohexan-1-ol
CID 23105696
4-benzylsulfonyl-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol;hydrochloride
CID 156703355
2-(3-chlorophenyl)-1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]ethanone
CID 163838480
[(1R,2R)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] decanoate
CID 68612471
[2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] formate
CID 3056585
2-benzyl-6-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol
CID 22221697

Frequently Asked Questions

What is the IUPAC name of [4-[(3-chlorophenyl)sulfonyl-methylamino]-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] benzoate?
The IUPAC name of [4-[(3-chlorophenyl)sulfonyl-methylamino]-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] benzoate (CID 167321815) is [4-[(3-chlorophenyl)sulfonyl-methylamino]-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] benzoate.
What is the SMILES notation for [4-[(3-chlorophenyl)sulfonyl-methylamino]-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] benzoate?
The canonical SMILES for [4-[(3-chlorophenyl)sulfonyl-methylamino]-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] benzoate is COc1cccc(C2(OC(=O)c3ccccc3)CCC(N(C)S(=O)(=O)c3cccc(Cl)c3)CC2CN(C)C)c1.
What is the InChIKey of [4-[(3-chlorophenyl)sulfonyl-methylamino]-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] benzoate?
The InChIKey is AEFNTMQWZUKYSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClN2O5S/c1-32(2)21-24-18-26(33(3)39(35,36)28-15-9-13-25(31)20-28)16-17-30(24,23-12-8-14-27(19-23)37-4)38-29(34)22-10-6-5-7-11-22/h5-15,19-20,24,26H,16-18,21H2,1-4H3.
What are the key properties of [4-[(3-chlorophenyl)sulfonyl-methylamino]-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] benzoate?
[4-[(3-chlorophenyl)sulfonyl-methylamino]-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] benzoate has a molecular weight of 571.14 g/mol, XLogP of 5.45, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-chlorophenyl)sulfonyl-methylamino]-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] benzoate is sourced from PubChem (CID 167321815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).