[[1-(3-methoxyphenyl)-4-(4-methylpiperazin-1-yl)cyclohexyl]methylamino] N-sulfonylcarbamate

C20H30N4O5S — CID 87889727

IUPAC[[1-(3-methoxyphenyl)-4-(4-methylpiperazin-1-yl)cyclohexyl]methylamino] N-sulfonylcarbamate
SMILESCOc1cccc(C2(CNOC(=O)N=S(=O)=O)CCC(N3CCN(C)CC3)CC2)c1
InChIInChI=1S/C20H30N4O5S/c1-23-10-12-24(13-11-23)17-6-8-20(9-7-17,15-21-29-19(25)22-30(26)27)16-4-3-5-18(14-16)28-2/h3-5,14,17,21H,6-13,15H2,1-2H3
InChIKeyYJZOFJFUNYLUHW-UHFFFAOYSA-N
MW438.55 g/mol
LogP1.83
Rot. Bonds6

About [[1-(3-methoxyphenyl)-4-(4-methylpiperazin-1-yl)cyclohexyl]methylamino] N-sulfonylcarbamate

[[1-(3-methoxyphenyl)-4-(4-methylpiperazin-1-yl)cyclohexyl]methylamino] N-sulfonylcarbamate (PubChem CID 87889727) has the molecular formula C20H30N4O5S and a molecular weight of 438.55 g/mol. Its IUPAC name is [[1-(3-methoxyphenyl)-4-(4-methylpiperazin-1-yl)cyclohexyl]methylamino] N-sulfonylcarbamate.

Molecular Properties

Compound Name[[1-(3-methoxyphenyl)-4-(4-methylpiperazin-1-yl)cyclohexyl]methylamino] N-sulfonylcarbamate
PubChem CID87889727
Molecular FormulaC20H30N4O5S
Molecular Weight438.55 g/mol
Exact Mass438.19
IUPAC Name[[1-(3-methoxyphenyl)-4-(4-methylpiperazin-1-yl)cyclohexyl]methylamino] N-sulfonylcarbamate
SMILESCOc1cccc(C2(CNOC(=O)N=S(=O)=O)CCC(N3CCN(C)CC3)CC2)c1
InChIInChI=1S/C20H30N4O5S/c1-23-10-12-24(13-11-23)17-6-8-20(9-7-17,15-21-29-19(25)22-30(26)27)16-4-3-5-18(14-16)28-2/h3-5,14,17,21H,6-13,15H2,1-2H3
InChIKeyYJZOFJFUNYLUHW-UHFFFAOYSA-N
XLogP1.83
TPSA100.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[4-(3-methoxyphenyl)-4-[(sulfamoylamino)methyl]cyclohexyl]-4-methylpiperazine
CID 23161068
(2R)-N-[[1-(3-methoxyphenyl)cyclopropyl]methyl]-1-methyl-5-oxopyrrolidine-2-carboxamide
CID 136586418
1-(3-methoxyphenyl)-4-piperidin-1-ylcyclohexane-1-carbonitrile
CID 23133805
1-[1-(3-methoxyphenyl)piperidin-4-yl]-4-methylpiperazine
CID 123493648
[1-(3-methoxyphenyl)cyclopropyl]-(4-methylpiperazin-1-yl)methanone
CID 53016820
1-(3-methoxyphenyl)-4-piperazin-1-ylcyclohexane-1-carbonitrile
CID 23133699
1-(3-methoxyphenyl)-4-morpholin-4-ylcyclohexane-1-carbonitrile
CID 23133668
4-(4-benzylpiperazin-1-yl)-1-(3-methoxyphenyl)cyclohexane-1-carbonitrile
CID 23133797
4-[4-(2-fluorophenyl)piperazin-1-yl]-1-(3-methoxyphenyl)cyclohexan-1-ol
CID 71294230
3-[3-(3-methoxyphenyl)-1-methylpyrrolidin-3-yl]propanoic acid
CID 71401256
N-[[1-(3-methoxyphenyl)cyclohexyl]methyl]cyclopropanamine
CID 62594616
2-[1-(3-methoxyphenyl)cyclopropyl]acetic acid
CID 82077265

Frequently Asked Questions

What is the IUPAC name of [[1-(3-methoxyphenyl)-4-(4-methylpiperazin-1-yl)cyclohexyl]methylamino] N-sulfonylcarbamate?
The IUPAC name of [[1-(3-methoxyphenyl)-4-(4-methylpiperazin-1-yl)cyclohexyl]methylamino] N-sulfonylcarbamate (CID 87889727) is [[1-(3-methoxyphenyl)-4-(4-methylpiperazin-1-yl)cyclohexyl]methylamino] N-sulfonylcarbamate.
What is the SMILES notation for [[1-(3-methoxyphenyl)-4-(4-methylpiperazin-1-yl)cyclohexyl]methylamino] N-sulfonylcarbamate?
The canonical SMILES for [[1-(3-methoxyphenyl)-4-(4-methylpiperazin-1-yl)cyclohexyl]methylamino] N-sulfonylcarbamate is COc1cccc(C2(CNOC(=O)N=S(=O)=O)CCC(N3CCN(C)CC3)CC2)c1.
What is the InChIKey of [[1-(3-methoxyphenyl)-4-(4-methylpiperazin-1-yl)cyclohexyl]methylamino] N-sulfonylcarbamate?
The InChIKey is YJZOFJFUNYLUHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O5S/c1-23-10-12-24(13-11-23)17-6-8-20(9-7-17,15-21-29-19(25)22-30(26)27)16-4-3-5-18(14-16)28-2/h3-5,14,17,21H,6-13,15H2,1-2H3.
What are the key properties of [[1-(3-methoxyphenyl)-4-(4-methylpiperazin-1-yl)cyclohexyl]methylamino] N-sulfonylcarbamate?
[[1-(3-methoxyphenyl)-4-(4-methylpiperazin-1-yl)cyclohexyl]methylamino] N-sulfonylcarbamate has a molecular weight of 438.55 g/mol, XLogP of 1.83, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-(3-methoxyphenyl)-4-(4-methylpiperazin-1-yl)cyclohexyl]methylamino] N-sulfonylcarbamate is sourced from PubChem (CID 87889727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).