N-[(1R,2S)-2-[[3-phenylmethoxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]cyclohexyl]methanesulfonamide

C23H29N3O6S2 — CID 68995192

IUPACN-[(1R,2S)-2-[[3-phenylmethoxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]cyclohexyl]methanesulfonamide
SMILESCS(=O)(=O)N[C@@H]1CCCC[C@H]1Cc1ccc(N2CC(=O)NS2(=O)=O)c(OCc2ccccc2)c1
InChIInChI=1S/C23H29N3O6S2/c1-33(28,29)24-20-10-6-5-9-19(20)13-18-11-12-21(26-15-23(27)25-34(26,30)31)22(14-18)32-16-17-7-3-2-4-8-17/h2-4,7-8,11-12,14,19-20,24H,5-6,9-10,13,15-16H2,1H3,(H,25,27)/t19-,20+/m0/s1
InChIKeyWLSHCQPHQJNLHL-VQTJNVASSA-N
MW507.63 g/mol
LogP2.10
Rot. Bonds8

About N-[(1R,2S)-2-[[3-phenylmethoxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]cyclohexyl]methanesulfonamide

N-[(1R,2S)-2-[[3-phenylmethoxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]cyclohexyl]methanesulfonamide (PubChem CID 68995192) has the molecular formula C23H29N3O6S2 and a molecular weight of 507.63 g/mol. Its IUPAC name is N-[(1R,2S)-2-[[3-phenylmethoxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]cyclohexyl]methanesulfonamide.

Molecular Properties

Compound NameN-[(1R,2S)-2-[[3-phenylmethoxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]cyclohexyl]methanesulfonamide
PubChem CID68995192
Molecular FormulaC23H29N3O6S2
Molecular Weight507.63 g/mol
Exact Mass507.15
IUPAC NameN-[(1R,2S)-2-[[3-phenylmethoxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]cyclohexyl]methanesulfonamide
SMILESCS(=O)(=O)N[C@@H]1CCCC[C@H]1Cc1ccc(N2CC(=O)NS2(=O)=O)c(OCc2ccccc2)c1
InChIInChI=1S/C23H29N3O6S2/c1-33(28,29)24-20-10-6-5-9-19(20)13-18-11-12-21(26-15-23(27)25-34(26,30)31)22(14-18)32-16-17-7-3-2-4-8-17/h2-4,7-8,11-12,14,19-20,24H,5-6,9-10,13,15-16H2,1H3,(H,25,27)/t19-,20+/m0/s1
InChIKeyWLSHCQPHQJNLHL-VQTJNVASSA-N
XLogP2.10
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.63
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-2-[[3-phenylmethoxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]cyclohexyl]methanesulfonamide?
The IUPAC name of N-[(1R,2S)-2-[[3-phenylmethoxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]cyclohexyl]methanesulfonamide (CID 68995192) is N-[(1R,2S)-2-[[3-phenylmethoxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]cyclohexyl]methanesulfonamide.
What is the SMILES notation for N-[(1R,2S)-2-[[3-phenylmethoxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]cyclohexyl]methanesulfonamide?
The canonical SMILES for N-[(1R,2S)-2-[[3-phenylmethoxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]cyclohexyl]methanesulfonamide is CS(=O)(=O)N[C@@H]1CCCC[C@H]1Cc1ccc(N2CC(=O)NS2(=O)=O)c(OCc2ccccc2)c1.
What is the InChIKey of N-[(1R,2S)-2-[[3-phenylmethoxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]cyclohexyl]methanesulfonamide?
The InChIKey is WLSHCQPHQJNLHL-VQTJNVASSA-N. The full InChI is InChI=1S/C23H29N3O6S2/c1-33(28,29)24-20-10-6-5-9-19(20)13-18-11-12-21(26-15-23(27)25-34(26,30)31)22(14-18)32-16-17-7-3-2-4-8-17/h2-4,7-8,11-12,14,19-20,24H,5-6,9-10,13,15-16H2,1H3,(H,25,27)/t19-,20+/m0/s1.
What are the key properties of N-[(1R,2S)-2-[[3-phenylmethoxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]cyclohexyl]methanesulfonamide?
N-[(1R,2S)-2-[[3-phenylmethoxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]cyclohexyl]methanesulfonamide has a molecular weight of 507.63 g/mol, XLogP of 2.10, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-2-[[3-phenylmethoxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]cyclohexyl]methanesulfonamide is sourced from PubChem (CID 68995192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).