N-[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-4-[[(4-fluorophenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide

C20H28FN3O6S2 — CID 40917372

IUPACN-[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-4-[[(4-fluorophenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide
SMILESO=C(CNC(=O)C1CCC(CNS(=O)(=O)c2ccc(F)cc2)CC1)N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C20H28FN3O6S2/c21-16-5-7-18(8-6-16)32(29,30)23-11-14-1-3-15(4-2-14)20(26)22-12-19(25)24-17-9-10-31(27,28)13-17/h5-8,14-15,17,23H,1-4,9-13H2,(H,22,26)(H,24,25)/t14?,15?,17-/m1/s1
InChIKeyJKWASJHVCFOPBH-VMBOVVBDSA-N
MW489.59 g/mol
LogP0.33
Rot. Bonds8

About N-[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-4-[[(4-fluorophenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide

N-[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-4-[[(4-fluorophenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide (PubChem CID 40917372) has the molecular formula C20H28FN3O6S2 and a molecular weight of 489.59 g/mol. Its IUPAC name is N-[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-4-[[(4-fluorophenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-4-[[(4-fluorophenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide
PubChem CID40917372
Molecular FormulaC20H28FN3O6S2
Molecular Weight489.59 g/mol
Exact Mass489.14
IUPAC NameN-[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-4-[[(4-fluorophenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide
SMILESO=C(CNC(=O)C1CCC(CNS(=O)(=O)c2ccc(F)cc2)CC1)N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C20H28FN3O6S2/c21-16-5-7-18(8-6-16)32(29,30)23-11-14-1-3-15(4-2-14)20(26)22-12-19(25)24-17-9-10-31(27,28)13-17/h5-8,14-15,17,23H,1-4,9-13H2,(H,22,26)(H,24,25)/t14?,15?,17-/m1/s1
InChIKeyJKWASJHVCFOPBH-VMBOVVBDSA-N
XLogP0.33
TPSA138.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.59
LogP ≤ 50.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-4-[[(4-fluorophenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide with MolForge

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Related Compounds

4-(benzenesulfonamidomethyl)-N-[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl]cyclohexane-1-carboxamide
CID 51829674
N-[(3R)-1,1-dioxothiolan-3-yl]-4-[[(4-fluorophenyl)sulfonylamino]methyl]benzamide
CID 42581083
N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]oxane-4-carboxamide
CID 112993782
N-butan-2-yl-4-[[(4-fluorophenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide
CID 3467303
2-[(3,4-dimethylphenyl)sulfonylamino]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 110600977
N-(1,1-dioxothiolan-3-yl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanamide
CID 56684941
N-[2-(cyclohexen-1-yl)ethyl]-4-[[(4-fluorophenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide
CID 5323473
N-[2-(4-fluoroanilino)-2-oxoethyl]-1,1-dioxothiolane-3-carboxamide
CID 49165322
(Z)-N-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-3-(4-fluorophenyl)but-2-enamide
CID 52515979
4-[[(4-fluorophenyl)sulfonylamino]methyl]-N-[(2R)-1-(2-hydroxyethylamino)-1-oxopropan-2-yl]cyclohexane-1-carboxamide
CID 124649798
2-(1,3-benzodioxol-5-ylsulfonylamino)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 110407099
1-acetyl-N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]piperidine-4-carboxamide
CID 110673345

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-4-[[(4-fluorophenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide?
The IUPAC name of N-[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-4-[[(4-fluorophenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide (CID 40917372) is N-[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-4-[[(4-fluorophenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide.
What is the SMILES notation for N-[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-4-[[(4-fluorophenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide?
The canonical SMILES for N-[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-4-[[(4-fluorophenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide is O=C(CNC(=O)C1CCC(CNS(=O)(=O)c2ccc(F)cc2)CC1)N[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-4-[[(4-fluorophenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide?
The InChIKey is JKWASJHVCFOPBH-VMBOVVBDSA-N. The full InChI is InChI=1S/C20H28FN3O6S2/c21-16-5-7-18(8-6-16)32(29,30)23-11-14-1-3-15(4-2-14)20(26)22-12-19(25)24-17-9-10-31(27,28)13-17/h5-8,14-15,17,23H,1-4,9-13H2,(H,22,26)(H,24,25)/t14?,15?,17-/m1/s1.
What are the key properties of N-[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-4-[[(4-fluorophenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide?
N-[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-4-[[(4-fluorophenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide has a molecular weight of 489.59 g/mol, XLogP of 0.33, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-4-[[(4-fluorophenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 40917372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).