4-[[(4-methoxyphenyl)sulfonylamino]methyl]-N-(pyridin-3-ylmethyl)cyclohexane-1-carboxamide

C21H27N3O4S — CID 5323482

IUPAC4-[[(4-methoxyphenyl)sulfonylamino]methyl]-N-(pyridin-3-ylmethyl)cyclohexane-1-carboxamide
SMILESCOc1ccc(S(=O)(=O)NCC2CCC(C(=O)NCc3cccnc3)CC2)cc1
InChIInChI=1S/C21H27N3O4S/c1-28-19-8-10-20(11-9-19)29(26,27)24-15-16-4-6-18(7-5-16)21(25)23-14-17-3-2-12-22-13-17/h2-3,8-13,16,18,24H,4-7,14-15H2,1H3,(H,23,25)
InChIKeyAHHBGWIEDYSIAD-UHFFFAOYSA-N
MW417.53 g/mol
LogP2.49
Rot. Bonds8

About 4-[[(4-methoxyphenyl)sulfonylamino]methyl]-N-(pyridin-3-ylmethyl)cyclohexane-1-carboxamide

4-[[(4-methoxyphenyl)sulfonylamino]methyl]-N-(pyridin-3-ylmethyl)cyclohexane-1-carboxamide (PubChem CID 5323482) has the molecular formula C21H27N3O4S and a molecular weight of 417.53 g/mol. Its IUPAC name is 4-[[(4-methoxyphenyl)sulfonylamino]methyl]-N-(pyridin-3-ylmethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[[(4-methoxyphenyl)sulfonylamino]methyl]-N-(pyridin-3-ylmethyl)cyclohexane-1-carboxamide
PubChem CID5323482
Molecular FormulaC21H27N3O4S
Molecular Weight417.53 g/mol
Exact Mass417.17
IUPAC Name4-[[(4-methoxyphenyl)sulfonylamino]methyl]-N-(pyridin-3-ylmethyl)cyclohexane-1-carboxamide
SMILESCOc1ccc(S(=O)(=O)NCC2CCC(C(=O)NCc3cccnc3)CC2)cc1
InChIInChI=1S/C21H27N3O4S/c1-28-19-8-10-20(11-9-19)29(26,27)24-15-16-4-6-18(7-5-16)21(25)23-14-17-3-2-12-22-13-17/h2-3,8-13,16,18,24H,4-7,14-15H2,1H3,(H,23,25)
InChIKeyAHHBGWIEDYSIAD-UHFFFAOYSA-N
XLogP2.49
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[(4-methoxyphenyl)sulfonylamino]methyl]-N-(pyridin-3-ylmethyl)cyclohexane-1-carboxamide?
The IUPAC name of 4-[[(4-methoxyphenyl)sulfonylamino]methyl]-N-(pyridin-3-ylmethyl)cyclohexane-1-carboxamide (CID 5323482) is 4-[[(4-methoxyphenyl)sulfonylamino]methyl]-N-(pyridin-3-ylmethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[[(4-methoxyphenyl)sulfonylamino]methyl]-N-(pyridin-3-ylmethyl)cyclohexane-1-carboxamide?
The canonical SMILES for 4-[[(4-methoxyphenyl)sulfonylamino]methyl]-N-(pyridin-3-ylmethyl)cyclohexane-1-carboxamide is COc1ccc(S(=O)(=O)NCC2CCC(C(=O)NCc3cccnc3)CC2)cc1.
What is the InChIKey of 4-[[(4-methoxyphenyl)sulfonylamino]methyl]-N-(pyridin-3-ylmethyl)cyclohexane-1-carboxamide?
The InChIKey is AHHBGWIEDYSIAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4S/c1-28-19-8-10-20(11-9-19)29(26,27)24-15-16-4-6-18(7-5-16)21(25)23-14-17-3-2-12-22-13-17/h2-3,8-13,16,18,24H,4-7,14-15H2,1H3,(H,23,25).
What are the key properties of 4-[[(4-methoxyphenyl)sulfonylamino]methyl]-N-(pyridin-3-ylmethyl)cyclohexane-1-carboxamide?
4-[[(4-methoxyphenyl)sulfonylamino]methyl]-N-(pyridin-3-ylmethyl)cyclohexane-1-carboxamide has a molecular weight of 417.53 g/mol, XLogP of 2.49, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-methoxyphenyl)sulfonylamino]methyl]-N-(pyridin-3-ylmethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 5323482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).