N-[4-(furan-2-yl)-2,3-dimethylphenyl]-4-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide

C22H30N2O4S — CID 20630144

IUPACN-[4-(furan-2-yl)-2,3-dimethylphenyl]-4-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide
SMILESCc1c(NC(=O)C2CCC(NS(=O)(=O)C(C)C)CC2)ccc(-c2ccco2)c1C
InChIInChI=1S/C22H30N2O4S/c1-14(2)29(26,27)24-18-9-7-17(8-10-18)22(25)23-20-12-11-19(15(3)16(20)4)21-6-5-13-28-21/h5-6,11-14,17-18,24H,7-10H2,1-4H3,(H,23,25)
InChIKeySSSYRMGWBSQTMW-UHFFFAOYSA-N
MW418.56 g/mol
LogP4.39
Rot. Bonds6

About N-[4-(furan-2-yl)-2,3-dimethylphenyl]-4-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide

N-[4-(furan-2-yl)-2,3-dimethylphenyl]-4-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide (PubChem CID 20630144) has the molecular formula C22H30N2O4S and a molecular weight of 418.56 g/mol. Its IUPAC name is N-[4-(furan-2-yl)-2,3-dimethylphenyl]-4-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[4-(furan-2-yl)-2,3-dimethylphenyl]-4-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide
PubChem CID20630144
Molecular FormulaC22H30N2O4S
Molecular Weight418.56 g/mol
Exact Mass418.19
IUPAC NameN-[4-(furan-2-yl)-2,3-dimethylphenyl]-4-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide
SMILESCc1c(NC(=O)C2CCC(NS(=O)(=O)C(C)C)CC2)ccc(-c2ccco2)c1C
InChIInChI=1S/C22H30N2O4S/c1-14(2)29(26,27)24-18-9-7-17(8-10-18)22(25)23-20-12-11-19(15(3)16(20)4)21-6-5-13-28-21/h5-6,11-14,17-18,24H,7-10H2,1-4H3,(H,23,25)
InChIKeySSSYRMGWBSQTMW-UHFFFAOYSA-N
XLogP4.39
TPSA88.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-(furan-2-yl)-2,3-dimethylphenyl]-4-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide?
The IUPAC name of N-[4-(furan-2-yl)-2,3-dimethylphenyl]-4-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide (CID 20630144) is N-[4-(furan-2-yl)-2,3-dimethylphenyl]-4-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide.
What is the SMILES notation for N-[4-(furan-2-yl)-2,3-dimethylphenyl]-4-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide?
The canonical SMILES for N-[4-(furan-2-yl)-2,3-dimethylphenyl]-4-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide is Cc1c(NC(=O)C2CCC(NS(=O)(=O)C(C)C)CC2)ccc(-c2ccco2)c1C.
What is the InChIKey of N-[4-(furan-2-yl)-2,3-dimethylphenyl]-4-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide?
The InChIKey is SSSYRMGWBSQTMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O4S/c1-14(2)29(26,27)24-18-9-7-17(8-10-18)22(25)23-20-12-11-19(15(3)16(20)4)21-6-5-13-28-21/h5-6,11-14,17-18,24H,7-10H2,1-4H3,(H,23,25).
What are the key properties of N-[4-(furan-2-yl)-2,3-dimethylphenyl]-4-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide?
N-[4-(furan-2-yl)-2,3-dimethylphenyl]-4-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide has a molecular weight of 418.56 g/mol, XLogP of 4.39, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(furan-2-yl)-2,3-dimethylphenyl]-4-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide is sourced from PubChem (CID 20630144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).