1-[4-[(4-chlorophenyl)sulfonylamino]phenyl]-N-(oxolan-2-ylmethyl)cyclobutane-1-carboxamide

C22H25ClN2O4S — CID 50827034

IUPAC1-[4-[(4-chlorophenyl)sulfonylamino]phenyl]-N-(oxolan-2-ylmethyl)cyclobutane-1-carboxamide
SMILESO=C(NCC1CCCO1)C1(c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2)CCC1
InChIInChI=1S/C22H25ClN2O4S/c23-17-6-10-20(11-7-17)30(27,28)25-18-8-4-16(5-9-18)22(12-2-13-22)21(26)24-15-19-3-1-14-29-19/h4-11,19,25H,1-3,12-15H2,(H,24,26)
InChIKeyMDMCLYXJKRGZHS-UHFFFAOYSA-N
MW448.97 g/mol
LogP3.86
Rot. Bonds7

About 1-[4-[(4-chlorophenyl)sulfonylamino]phenyl]-N-(oxolan-2-ylmethyl)cyclobutane-1-carboxamide

1-[4-[(4-chlorophenyl)sulfonylamino]phenyl]-N-(oxolan-2-ylmethyl)cyclobutane-1-carboxamide (PubChem CID 50827034) has the molecular formula C22H25ClN2O4S and a molecular weight of 448.97 g/mol. Its IUPAC name is 1-[4-[(4-chlorophenyl)sulfonylamino]phenyl]-N-(oxolan-2-ylmethyl)cyclobutane-1-carboxamide.

Molecular Properties

Compound Name1-[4-[(4-chlorophenyl)sulfonylamino]phenyl]-N-(oxolan-2-ylmethyl)cyclobutane-1-carboxamide
PubChem CID50827034
Molecular FormulaC22H25ClN2O4S
Molecular Weight448.97 g/mol
Exact Mass448.12
IUPAC Name1-[4-[(4-chlorophenyl)sulfonylamino]phenyl]-N-(oxolan-2-ylmethyl)cyclobutane-1-carboxamide
SMILESO=C(NCC1CCCO1)C1(c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2)CCC1
InChIInChI=1S/C22H25ClN2O4S/c23-17-6-10-20(11-7-17)30(27,28)25-18-8-4-16(5-9-18)22(12-2-13-22)21(26)24-15-19-3-1-14-29-19/h4-11,19,25H,1-3,12-15H2,(H,24,26)
InChIKeyMDMCLYXJKRGZHS-UHFFFAOYSA-N
XLogP3.86
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.97
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(benzenesulfonamido)phenyl]-N-(oxolan-2-ylmethyl)cyclobutane-1-carboxamide
CID 46384143
1-[4-[(3-chloro-4-fluorophenyl)sulfonylamino]phenyl]-N-[[(2R)-oxolan-2-yl]methyl]cyclopropane-1-carboxamide
CID 92880224
1-[4-[(4-acetamidophenyl)sulfonylamino]phenyl]-N-[[(2R)-oxolan-2-yl]methyl]cyclopropane-1-carboxamide
CID 92880180
1-[4-[(4-tert-butylphenyl)sulfonylamino]phenyl]-N-[[(2R)-oxolan-2-yl]methyl]cyclopropane-1-carboxamide
CID 92880218
1-[4-[(4-cyclohexylphenyl)sulfonylamino]phenyl]-N-(oxolan-2-ylmethyl)cyclopropane-1-carboxamide
CID 46378095
N-(oxolan-2-ylmethyl)-1-[4-[(4-propylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide
CID 46378114
1-[4-[(4-acetamidophenyl)sulfonylamino]phenyl]-N-(oxolan-2-ylmethyl)cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 146061805
N-[[(2R)-oxolan-2-yl]methyl]-1-[4-(thiophen-2-ylsulfonylamino)phenyl]cyclopropane-1-carboxamide
CID 92880194
4-chloro-N-[4-(oxolan-2-ylmethylamino)phenyl]benzenesulfonamide
CID 112981235
3-[(4-chlorophenyl)sulfamoyl]-N-(oxolan-2-ylmethyl)benzamide
CID 109063950
1-[4-[(2,5-dimethoxyphenyl)sulfonylamino]phenyl]-N-[[(2S)-oxolan-2-yl]methyl]cyclopropane-1-carboxamide
CID 92880189
4-chloro-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
CID 767831

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-chlorophenyl)sulfonylamino]phenyl]-N-(oxolan-2-ylmethyl)cyclobutane-1-carboxamide?
The IUPAC name of 1-[4-[(4-chlorophenyl)sulfonylamino]phenyl]-N-(oxolan-2-ylmethyl)cyclobutane-1-carboxamide (CID 50827034) is 1-[4-[(4-chlorophenyl)sulfonylamino]phenyl]-N-(oxolan-2-ylmethyl)cyclobutane-1-carboxamide.
What is the SMILES notation for 1-[4-[(4-chlorophenyl)sulfonylamino]phenyl]-N-(oxolan-2-ylmethyl)cyclobutane-1-carboxamide?
The canonical SMILES for 1-[4-[(4-chlorophenyl)sulfonylamino]phenyl]-N-(oxolan-2-ylmethyl)cyclobutane-1-carboxamide is O=C(NCC1CCCO1)C1(c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2)CCC1.
What is the InChIKey of 1-[4-[(4-chlorophenyl)sulfonylamino]phenyl]-N-(oxolan-2-ylmethyl)cyclobutane-1-carboxamide?
The InChIKey is MDMCLYXJKRGZHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O4S/c23-17-6-10-20(11-7-17)30(27,28)25-18-8-4-16(5-9-18)22(12-2-13-22)21(26)24-15-19-3-1-14-29-19/h4-11,19,25H,1-3,12-15H2,(H,24,26).
What are the key properties of 1-[4-[(4-chlorophenyl)sulfonylamino]phenyl]-N-(oxolan-2-ylmethyl)cyclobutane-1-carboxamide?
1-[4-[(4-chlorophenyl)sulfonylamino]phenyl]-N-(oxolan-2-ylmethyl)cyclobutane-1-carboxamide has a molecular weight of 448.97 g/mol, XLogP of 3.86, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-chlorophenyl)sulfonylamino]phenyl]-N-(oxolan-2-ylmethyl)cyclobutane-1-carboxamide is sourced from PubChem (CID 50827034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).