1-[[4-(benzenesulfonamido)phenyl]methyl]-3-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]urea;dihydrate

C26H32Cl2N4O6S — CID 69068169

IUPAC1-[[4-(benzenesulfonamido)phenyl]methyl]-3-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]urea;dihydrate
SMILESO.O.O=C(NCc1ccc(NS(=O)(=O)c2ccccc2)cc1)NC[C@H]1CN(Cc2ccc(Cl)c(Cl)c2)CCO1
InChIInChI=1S/C26H28Cl2N4O4S.2H2O/c27-24-11-8-20(14-25(24)28)17-32-12-13-36-22(18-32)16-30-26(33)29-15-19-6-9-21(10-7-19)31-37(34,35)23-4-2-1-3-5-23;;/h1-11,14,22,31H,12-13,15-18H2,(H2,29,30,33);2*1H2/t22-;;/m0../s1
InChIKeyUSRFWMRAOFVOSH-IKXQUJFKSA-N
MW599.54 g/mol
LogP2.85
Rot. Bonds9

About 1-[[4-(benzenesulfonamido)phenyl]methyl]-3-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]urea;dihydrate

1-[[4-(benzenesulfonamido)phenyl]methyl]-3-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]urea;dihydrate (PubChem CID 69068169) has the molecular formula C26H32Cl2N4O6S and a molecular weight of 599.54 g/mol. Its IUPAC name is 1-[[4-(benzenesulfonamido)phenyl]methyl]-3-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]urea;dihydrate.

Molecular Properties

Compound Name1-[[4-(benzenesulfonamido)phenyl]methyl]-3-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]urea;dihydrate
PubChem CID69068169
Molecular FormulaC26H32Cl2N4O6S
Molecular Weight599.54 g/mol
Exact Mass598.14
IUPAC Name1-[[4-(benzenesulfonamido)phenyl]methyl]-3-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]urea;dihydrate
SMILESO.O.O=C(NCc1ccc(NS(=O)(=O)c2ccccc2)cc1)NC[C@H]1CN(Cc2ccc(Cl)c(Cl)c2)CCO1
InChIInChI=1S/C26H28Cl2N4O4S.2H2O/c27-24-11-8-20(14-25(24)28)17-32-12-13-36-22(18-32)16-30-26(33)29-15-19-6-9-21(10-7-19)31-37(34,35)23-4-2-1-3-5-23;;/h1-11,14,22,31H,12-13,15-18H2,(H2,29,30,33);2*1H2/t22-;;/m0../s1
InChIKeyUSRFWMRAOFVOSH-IKXQUJFKSA-N
XLogP2.85
TPSA162.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.54
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-[[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylcarbamoylamino]methyl]-2-fluorobenzoic acid
CID 142811298
1-[(4-chlorophenyl)methyl]-3-[[4-[(3-iodophenyl)methyl]morpholin-2-yl]methyl]urea
CID 10278623
1-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]-3-prop-2-enylurea
CID 10109024
1-cyclohexyl-3-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]urea
CID 10272298
1-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]-3-[(2-propan-2-yltetrazol-5-yl)methyl]urea
CID 10433446
1-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]-3-[[4-(hydrazinecarbonyl)furan-2-yl]methyl]urea;hydrochloride
CID 69059363
N-[(4-benzylmorpholin-2-yl)methyl]-5-[(4-fluorophenyl)sulfamoyl]-2-methylbenzamide
CID 43021327
4-[[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylcarbamoylamino]methyl]-N-ethylpiperidine-1-carboxamide
CID 10174267
1-benzyl-3-[[4-[(3,4-dichlorophenyl)methyl]-1-oxo-1,4-thiazinan-2-yl]methyl]urea
CID 10321004
(4-benzylmorpholin-2-yl)methylcarbamic acid
CID 21104645
1-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]-3-[[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl]urea
CID 69058634
N-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]-2-thiophen-2-ylacetamide
CID 142811336

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(benzenesulfonamido)phenyl]methyl]-3-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]urea;dihydrate?
The IUPAC name of 1-[[4-(benzenesulfonamido)phenyl]methyl]-3-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]urea;dihydrate (CID 69068169) is 1-[[4-(benzenesulfonamido)phenyl]methyl]-3-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]urea;dihydrate.
What is the SMILES notation for 1-[[4-(benzenesulfonamido)phenyl]methyl]-3-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]urea;dihydrate?
The canonical SMILES for 1-[[4-(benzenesulfonamido)phenyl]methyl]-3-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]urea;dihydrate is O.O.O=C(NCc1ccc(NS(=O)(=O)c2ccccc2)cc1)NC[C@H]1CN(Cc2ccc(Cl)c(Cl)c2)CCO1.
What is the InChIKey of 1-[[4-(benzenesulfonamido)phenyl]methyl]-3-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]urea;dihydrate?
The InChIKey is USRFWMRAOFVOSH-IKXQUJFKSA-N. The full InChI is InChI=1S/C26H28Cl2N4O4S.2H2O/c27-24-11-8-20(14-25(24)28)17-32-12-13-36-22(18-32)16-30-26(33)29-15-19-6-9-21(10-7-19)31-37(34,35)23-4-2-1-3-5-23;;/h1-11,14,22,31H,12-13,15-18H2,(H2,29,30,33);2*1H2/t22-;;/m0../s1.
What are the key properties of 1-[[4-(benzenesulfonamido)phenyl]methyl]-3-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]urea;dihydrate?
1-[[4-(benzenesulfonamido)phenyl]methyl]-3-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]urea;dihydrate has a molecular weight of 599.54 g/mol, XLogP of 2.85, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(benzenesulfonamido)phenyl]methyl]-3-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]urea;dihydrate is sourced from PubChem (CID 69068169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).