[4-[[5-[4-(methanesulfonamido)phenyl]-2-methoxyphenyl]methylamino]cyclohexyl]-methylcarbamic acid

C23H31N3O5S — CID 69165744

IUPAC[4-[[5-[4-(methanesulfonamido)phenyl]-2-methoxyphenyl]methylamino]cyclohexyl]-methylcarbamic acid
SMILESCOc1ccc(-c2ccc(NS(C)(=O)=O)cc2)cc1CNC1CCC(N(C)C(=O)O)CC1
InChIInChI=1S/C23H31N3O5S/c1-26(23(27)28)21-11-9-19(10-12-21)24-15-18-14-17(6-13-22(18)31-2)16-4-7-20(8-5-16)25-32(3,29)30/h4-8,13-14,19,21,24-25H,9-12,15H2,1-3H3,(H,27,28)
InChIKeyITBSRVHCZODMGH-UHFFFAOYSA-N
MW461.58 g/mol
LogP3.74
Rot. Bonds8

About [4-[[5-[4-(methanesulfonamido)phenyl]-2-methoxyphenyl]methylamino]cyclohexyl]-methylcarbamic acid

[4-[[5-[4-(methanesulfonamido)phenyl]-2-methoxyphenyl]methylamino]cyclohexyl]-methylcarbamic acid (PubChem CID 69165744) has the molecular formula C23H31N3O5S and a molecular weight of 461.58 g/mol. Its IUPAC name is [4-[[5-[4-(methanesulfonamido)phenyl]-2-methoxyphenyl]methylamino]cyclohexyl]-methylcarbamic acid.

Molecular Properties

Compound Name[4-[[5-[4-(methanesulfonamido)phenyl]-2-methoxyphenyl]methylamino]cyclohexyl]-methylcarbamic acid
PubChem CID69165744
Molecular FormulaC23H31N3O5S
Molecular Weight461.58 g/mol
Exact Mass461.20
IUPAC Name[4-[[5-[4-(methanesulfonamido)phenyl]-2-methoxyphenyl]methylamino]cyclohexyl]-methylcarbamic acid
SMILESCOc1ccc(-c2ccc(NS(C)(=O)=O)cc2)cc1CNC1CCC(N(C)C(=O)O)CC1
InChIInChI=1S/C23H31N3O5S/c1-26(23(27)28)21-11-9-19(10-12-21)24-15-18-14-17(6-13-22(18)31-2)16-4-7-20(8-5-16)25-32(3,29)30/h4-8,13-14,19,21,24-25H,9-12,15H2,1-3H3,(H,27,28)
InChIKeyITBSRVHCZODMGH-UHFFFAOYSA-N
XLogP3.74
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.58
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[[5-[4-(methanesulfonamido)phenyl]-2-methoxyphenyl]methylamino]cyclohexyl]-methylcarbamic acid?
The IUPAC name of [4-[[5-[4-(methanesulfonamido)phenyl]-2-methoxyphenyl]methylamino]cyclohexyl]-methylcarbamic acid (CID 69165744) is [4-[[5-[4-(methanesulfonamido)phenyl]-2-methoxyphenyl]methylamino]cyclohexyl]-methylcarbamic acid.
What is the SMILES notation for [4-[[5-[4-(methanesulfonamido)phenyl]-2-methoxyphenyl]methylamino]cyclohexyl]-methylcarbamic acid?
The canonical SMILES for [4-[[5-[4-(methanesulfonamido)phenyl]-2-methoxyphenyl]methylamino]cyclohexyl]-methylcarbamic acid is COc1ccc(-c2ccc(NS(C)(=O)=O)cc2)cc1CNC1CCC(N(C)C(=O)O)CC1.
What is the InChIKey of [4-[[5-[4-(methanesulfonamido)phenyl]-2-methoxyphenyl]methylamino]cyclohexyl]-methylcarbamic acid?
The InChIKey is ITBSRVHCZODMGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O5S/c1-26(23(27)28)21-11-9-19(10-12-21)24-15-18-14-17(6-13-22(18)31-2)16-4-7-20(8-5-16)25-32(3,29)30/h4-8,13-14,19,21,24-25H,9-12,15H2,1-3H3,(H,27,28).
What are the key properties of [4-[[5-[4-(methanesulfonamido)phenyl]-2-methoxyphenyl]methylamino]cyclohexyl]-methylcarbamic acid?
[4-[[5-[4-(methanesulfonamido)phenyl]-2-methoxyphenyl]methylamino]cyclohexyl]-methylcarbamic acid has a molecular weight of 461.58 g/mol, XLogP of 3.74, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-[4-(methanesulfonamido)phenyl]-2-methoxyphenyl]methylamino]cyclohexyl]-methylcarbamic acid is sourced from PubChem (CID 69165744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).