[(2S)-oxolan-2-yl]methyl N-[(1S)-2,2,2-trichloro-1-[3-(diethylsulfamoyl)anilino]ethyl]carbamate

C18H26Cl3N3O5S — CID 34064069

IUPAC[(2S)-oxolan-2-yl]methyl N-[(1S)-2,2,2-trichloro-1-[3-(diethylsulfamoyl)anilino]ethyl]carbamate
SMILESCCN(CC)S(=O)(=O)c1cccc(N[C@@H](NC(=O)OC[C@@H]2CCCO2)C(Cl)(Cl)Cl)c1
InChIInChI=1S/C18H26Cl3N3O5S/c1-3-24(4-2)30(26,27)15-9-5-7-13(11-15)22-16(18(19,20)21)23-17(25)29-12-14-8-6-10-28-14/h5,7,9,11,14,16,22H,3-4,6,8,10,12H2,1-2H3,(H,23,25)/t14-,16-/m0/s1
InChIKeyJNJPDHZJXJKUFK-HOCLYGCPSA-N
MW502.85 g/mol
LogP3.73
Rot. Bonds9

About [(2S)-oxolan-2-yl]methyl N-[(1S)-2,2,2-trichloro-1-[3-(diethylsulfamoyl)anilino]ethyl]carbamate

[(2S)-oxolan-2-yl]methyl N-[(1S)-2,2,2-trichloro-1-[3-(diethylsulfamoyl)anilino]ethyl]carbamate (PubChem CID 34064069) has the molecular formula C18H26Cl3N3O5S and a molecular weight of 502.85 g/mol. Its IUPAC name is [(2S)-oxolan-2-yl]methyl N-[(1S)-2,2,2-trichloro-1-[3-(diethylsulfamoyl)anilino]ethyl]carbamate.

Molecular Properties

Compound Name[(2S)-oxolan-2-yl]methyl N-[(1S)-2,2,2-trichloro-1-[3-(diethylsulfamoyl)anilino]ethyl]carbamate
PubChem CID34064069
Molecular FormulaC18H26Cl3N3O5S
Molecular Weight502.85 g/mol
Exact Mass501.07
IUPAC Name[(2S)-oxolan-2-yl]methyl N-[(1S)-2,2,2-trichloro-1-[3-(diethylsulfamoyl)anilino]ethyl]carbamate
SMILESCCN(CC)S(=O)(=O)c1cccc(N[C@@H](NC(=O)OC[C@@H]2CCCO2)C(Cl)(Cl)Cl)c1
InChIInChI=1S/C18H26Cl3N3O5S/c1-3-24(4-2)30(26,27)15-9-5-7-13(11-15)22-16(18(19,20)21)23-17(25)29-12-14-8-6-10-28-14/h5,7,9,11,14,16,22H,3-4,6,8,10,12H2,1-2H3,(H,23,25)/t14-,16-/m0/s1
InChIKeyJNJPDHZJXJKUFK-HOCLYGCPSA-N
XLogP3.73
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.85
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[(2R)-oxolan-2-yl]methyl N-[(1R)-2,2,2-trichloro-1-[(9,10-dioxoanthracen-2-yl)amino]ethyl]carbamate
CID 34064065
[(2S)-oxolan-2-yl]methyl N-[(1S)-2,2,2-trichloro-1-(3,4-dichloroanilino)ethyl]carbamate
CID 2306999
[(2R)-oxolan-2-yl]methyl N-[(1R)-2,2,2-trichloro-1-(4-ethoxyanilino)ethyl]carbamate
CID 2306988
4-(diethylsulfamoyl)-N-[3-(oxolan-2-ylmethoxy)phenyl]benzamide
CID 46803573
ethyl 2-[[(1R)-2,2,2-trichloro-1-[[(2S)-oxolan-2-yl]methoxycarbonylamino]ethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2307005
2-[5-(diethylsulfamoyl)-2-oxo-1-pyridinyl]-N-[3-(oxolan-2-ylmethoxy)phenyl]acetamide
CID 43056029
3-cyano-N-ethyl-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
CID 94198707
molecular hydrogen;oxolan-2-ylmethyl N-phenylcarbamate
CID 143703074
(2R)-N-[3-(dimethylsulfamoyl)phenyl]-2-[methyl-[[(2R)-oxolan-2-yl]methyl]amino]propanamide
CID 129419023
(2S)-N-[3-(dimethylsulfamoyl)phenyl]-2-[methyl-[[(2S)-oxolan-2-yl]methyl]amino]propanamide
CID 52872489
1-ethyl-1-[[(2S)-oxan-2-yl]methyl]-3-(3-sulfamoylphenyl)urea
CID 97271790
N-[3-(tert-butylsulfamoyl)phenyl]-2-(oxolan-2-ylmethoxy)propanamide
CID 48849651

Frequently Asked Questions

What is the IUPAC name of [(2S)-oxolan-2-yl]methyl N-[(1S)-2,2,2-trichloro-1-[3-(diethylsulfamoyl)anilino]ethyl]carbamate?
The IUPAC name of [(2S)-oxolan-2-yl]methyl N-[(1S)-2,2,2-trichloro-1-[3-(diethylsulfamoyl)anilino]ethyl]carbamate (CID 34064069) is [(2S)-oxolan-2-yl]methyl N-[(1S)-2,2,2-trichloro-1-[3-(diethylsulfamoyl)anilino]ethyl]carbamate.
What is the SMILES notation for [(2S)-oxolan-2-yl]methyl N-[(1S)-2,2,2-trichloro-1-[3-(diethylsulfamoyl)anilino]ethyl]carbamate?
The canonical SMILES for [(2S)-oxolan-2-yl]methyl N-[(1S)-2,2,2-trichloro-1-[3-(diethylsulfamoyl)anilino]ethyl]carbamate is CCN(CC)S(=O)(=O)c1cccc(N[C@@H](NC(=O)OC[C@@H]2CCCO2)C(Cl)(Cl)Cl)c1.
What is the InChIKey of [(2S)-oxolan-2-yl]methyl N-[(1S)-2,2,2-trichloro-1-[3-(diethylsulfamoyl)anilino]ethyl]carbamate?
The InChIKey is JNJPDHZJXJKUFK-HOCLYGCPSA-N. The full InChI is InChI=1S/C18H26Cl3N3O5S/c1-3-24(4-2)30(26,27)15-9-5-7-13(11-15)22-16(18(19,20)21)23-17(25)29-12-14-8-6-10-28-14/h5,7,9,11,14,16,22H,3-4,6,8,10,12H2,1-2H3,(H,23,25)/t14-,16-/m0/s1.
What are the key properties of [(2S)-oxolan-2-yl]methyl N-[(1S)-2,2,2-trichloro-1-[3-(diethylsulfamoyl)anilino]ethyl]carbamate?
[(2S)-oxolan-2-yl]methyl N-[(1S)-2,2,2-trichloro-1-[3-(diethylsulfamoyl)anilino]ethyl]carbamate has a molecular weight of 502.85 g/mol, XLogP of 3.73, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-oxolan-2-yl]methyl N-[(1S)-2,2,2-trichloro-1-[3-(diethylsulfamoyl)anilino]ethyl]carbamate is sourced from PubChem (CID 34064069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).