N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-5-[[(S)-(4-methylphenyl)methylsulfinyl]methyl]furan-2-carboxamide

C22H29NO3S — CID 99843514

IUPACN-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-5-[[(S)-(4-methylphenyl)methylsulfinyl]methyl]furan-2-carboxamide
SMILESCc1ccc(C[S@](=O)Cc2ccc(C(=O)N[C@@H]3CCC[C@@H](C)[C@H]3C)o2)cc1
InChIInChI=1S/C22H29NO3S/c1-15-7-9-18(10-8-15)13-27(25)14-19-11-12-21(26-19)22(24)23-20-6-4-5-16(2)17(20)3/h7-12,16-17,20H,4-6,13-14H2,1-3H3,(H,23,24)/t16-,17-,20-,27+/m1/s1
InChIKeyXLVUKCDHZGQRQW-CJFFETDQSA-N
MW387.55 g/mol
LogP4.59
Rot. Bonds6

About N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-5-[[(S)-(4-methylphenyl)methylsulfinyl]methyl]furan-2-carboxamide

N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-5-[[(S)-(4-methylphenyl)methylsulfinyl]methyl]furan-2-carboxamide (PubChem CID 99843514) has the molecular formula C22H29NO3S and a molecular weight of 387.55 g/mol. Its IUPAC name is N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-5-[[(S)-(4-methylphenyl)methylsulfinyl]methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-5-[[(S)-(4-methylphenyl)methylsulfinyl]methyl]furan-2-carboxamide
PubChem CID99843514
Molecular FormulaC22H29NO3S
Molecular Weight387.55 g/mol
Exact Mass387.19
IUPAC NameN-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-5-[[(S)-(4-methylphenyl)methylsulfinyl]methyl]furan-2-carboxamide
SMILESCc1ccc(C[S@](=O)Cc2ccc(C(=O)N[C@@H]3CCC[C@@H](C)[C@H]3C)o2)cc1
InChIInChI=1S/C22H29NO3S/c1-15-7-9-18(10-8-15)13-27(25)14-19-11-12-21(26-19)22(24)23-20-6-4-5-16(2)17(20)3/h7-12,16-17,20H,4-6,13-14H2,1-3H3,(H,23,24)/t16-,17-,20-,27+/m1/s1
InChIKeyXLVUKCDHZGQRQW-CJFFETDQSA-N
XLogP4.59
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.55
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-5-[[(S)-(4-methylphenyl)methylsulfinyl]methyl]furan-2-carboxamide with MolForge

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Related Compounds

N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-5-[[(R)-(4-methylphenyl)sulfinyl]methyl]furan-2-carboxamide
CID 92662337
N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-5-methylfuran-2-carboxamide
CID 51969450
N-(2,3-dimethylcyclohexyl)-5-(phenoxymethyl)furan-2-carboxamide
CID 24819810
N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-5-(phenoxymethyl)furan-2-carboxamide
CID 25352780
5-[(4-methylphenyl)methylsulfinylmethyl]-N-propylfuran-2-carboxamide
CID 20899328
5-[(4-chlorophenyl)sulfonylmethyl]-N-(2,3-dimethylcyclohexyl)furan-2-carboxamide
CID 15995022
5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]furan-2-carboxamide
CID 51423941
[5-[(4-methylphenyl)methylsulfinylmethyl]furan-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 46274516
N-[(1S,2S)-2-methylcyclohexyl]-5-(phenoxymethyl)furan-2-carboxamide
CID 31462340
N-(4-methylcyclohexyl)-5-[(4-methylphenyl)sulfinylmethyl]furan-2-carboxamide
CID 20859500
(1S,2S,3R)-2,3-dimethyl-N-[(4-methylphenyl)methyl]cyclohexan-1-amine
CID 11923056
N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]furan-2-carboxamide
CID 40617423

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-5-[[(S)-(4-methylphenyl)methylsulfinyl]methyl]furan-2-carboxamide?
The IUPAC name of N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-5-[[(S)-(4-methylphenyl)methylsulfinyl]methyl]furan-2-carboxamide (CID 99843514) is N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-5-[[(S)-(4-methylphenyl)methylsulfinyl]methyl]furan-2-carboxamide.
What is the SMILES notation for N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-5-[[(S)-(4-methylphenyl)methylsulfinyl]methyl]furan-2-carboxamide?
The canonical SMILES for N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-5-[[(S)-(4-methylphenyl)methylsulfinyl]methyl]furan-2-carboxamide is Cc1ccc(C[S@](=O)Cc2ccc(C(=O)N[C@@H]3CCC[C@@H](C)[C@H]3C)o2)cc1.
What is the InChIKey of N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-5-[[(S)-(4-methylphenyl)methylsulfinyl]methyl]furan-2-carboxamide?
The InChIKey is XLVUKCDHZGQRQW-CJFFETDQSA-N. The full InChI is InChI=1S/C22H29NO3S/c1-15-7-9-18(10-8-15)13-27(25)14-19-11-12-21(26-19)22(24)23-20-6-4-5-16(2)17(20)3/h7-12,16-17,20H,4-6,13-14H2,1-3H3,(H,23,24)/t16-,17-,20-,27+/m1/s1.
What are the key properties of N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-5-[[(S)-(4-methylphenyl)methylsulfinyl]methyl]furan-2-carboxamide?
N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-5-[[(S)-(4-methylphenyl)methylsulfinyl]methyl]furan-2-carboxamide has a molecular weight of 387.55 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-5-[[(S)-(4-methylphenyl)methylsulfinyl]methyl]furan-2-carboxamide is sourced from PubChem (CID 99843514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).