2-chloro-N-[4-(dimethylamino)-3-[[furan-2-ylmethyl(methylsulfonyl)amino]methyl]phenyl]benzamide

C22H24ClN3O4S — CID 42817255

IUPAC2-chloro-N-[4-(dimethylamino)-3-[[furan-2-ylmethyl(methylsulfonyl)amino]methyl]phenyl]benzamide
SMILESCN(C)c1ccc(NC(=O)c2ccccc2Cl)cc1CN(Cc1ccco1)S(C)(=O)=O
InChIInChI=1S/C22H24ClN3O4S/c1-25(2)21-11-10-17(24-22(27)19-8-4-5-9-20(19)23)13-16(21)14-26(31(3,28)29)15-18-7-6-12-30-18/h4-13H,14-15H2,1-3H3,(H,24,27)
InChIKeyRSTMUNGBBLPUAL-UHFFFAOYSA-N
MW461.97 g/mol
LogP4.21
Rot. Bonds8

About 2-chloro-N-[4-(dimethylamino)-3-[[furan-2-ylmethyl(methylsulfonyl)amino]methyl]phenyl]benzamide

2-chloro-N-[4-(dimethylamino)-3-[[furan-2-ylmethyl(methylsulfonyl)amino]methyl]phenyl]benzamide (PubChem CID 42817255) has the molecular formula C22H24ClN3O4S and a molecular weight of 461.97 g/mol. Its IUPAC name is 2-chloro-N-[4-(dimethylamino)-3-[[furan-2-ylmethyl(methylsulfonyl)amino]methyl]phenyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[4-(dimethylamino)-3-[[furan-2-ylmethyl(methylsulfonyl)amino]methyl]phenyl]benzamide
PubChem CID42817255
Molecular FormulaC22H24ClN3O4S
Molecular Weight461.97 g/mol
Exact Mass461.12
IUPAC Name2-chloro-N-[4-(dimethylamino)-3-[[furan-2-ylmethyl(methylsulfonyl)amino]methyl]phenyl]benzamide
SMILESCN(C)c1ccc(NC(=O)c2ccccc2Cl)cc1CN(Cc1ccco1)S(C)(=O)=O
InChIInChI=1S/C22H24ClN3O4S/c1-25(2)21-11-10-17(24-22(27)19-8-4-5-9-20(19)23)13-16(21)14-26(31(3,28)29)15-18-7-6-12-30-18/h4-13H,14-15H2,1-3H3,(H,24,27)
InChIKeyRSTMUNGBBLPUAL-UHFFFAOYSA-N
XLogP4.21
TPSA82.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.97
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[(2-chlorophenyl)methyl]-N-(furan-2-ylmethyl)methanesulfonamide
CID 889054
N-(2,6-dichlorophenyl)-2-[furan-2-ylmethyl(methylsulfonyl)amino]acetamide
CID 113150398
N-[3-[[tert-butylcarbamoyl(furan-2-ylmethyl)amino]methyl]-4-(dimethylamino)phenyl]furan-2-carboxamide
CID 46138547
N-[4-(dimethylamino)-3-[[furan-2-ylmethyl(2-methylpropanoyl)amino]methyl]phenyl]-2-methylpropanamide
CID 42815648
N-(2,4-dichlorophenyl)-3-[furan-2-ylmethyl(methylsulfonyl)amino]propanamide
CID 113138586
N-[4-(dimethylamino)-3-[[2-ethylbutanoyl(furan-2-ylmethyl)amino]methyl]phenyl]furan-2-carboxamide
CID 42817244
N-(1,3-benzodioxol-5-yl)-3-[furan-2-ylmethyl(methylsulfonyl)amino]propanamide
CID 113138579
2-chloro-N-[3-[[cyclopropanecarbonyl-[(1S)-1-phenylethyl]amino]methyl]-4-(dimethylamino)phenyl]benzamide
CID 93128344
N-tert-butyl-2-[furan-2-ylmethyl(methylsulfonyl)amino]acetamide
CID 113150306
2-ethyl-N-[2-[furan-2-ylmethyl(methylsulfonyl)amino]ethyl]butanamide
CID 113066453
N-[2-chloro-4-[(2-chlorobenzoyl)amino]phenyl]furan-2-carboxamide
CID 4308074
N-[(2S)-butan-2-yl]-N-[[5-[(2-chlorobenzoyl)amino]-2-(dimethylamino)phenyl]methyl]thiophene-2-carboxamide
CID 93128947

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-(dimethylamino)-3-[[furan-2-ylmethyl(methylsulfonyl)amino]methyl]phenyl]benzamide?
The IUPAC name of 2-chloro-N-[4-(dimethylamino)-3-[[furan-2-ylmethyl(methylsulfonyl)amino]methyl]phenyl]benzamide (CID 42817255) is 2-chloro-N-[4-(dimethylamino)-3-[[furan-2-ylmethyl(methylsulfonyl)amino]methyl]phenyl]benzamide.
What is the SMILES notation for 2-chloro-N-[4-(dimethylamino)-3-[[furan-2-ylmethyl(methylsulfonyl)amino]methyl]phenyl]benzamide?
The canonical SMILES for 2-chloro-N-[4-(dimethylamino)-3-[[furan-2-ylmethyl(methylsulfonyl)amino]methyl]phenyl]benzamide is CN(C)c1ccc(NC(=O)c2ccccc2Cl)cc1CN(Cc1ccco1)S(C)(=O)=O.
What is the InChIKey of 2-chloro-N-[4-(dimethylamino)-3-[[furan-2-ylmethyl(methylsulfonyl)amino]methyl]phenyl]benzamide?
The InChIKey is RSTMUNGBBLPUAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O4S/c1-25(2)21-11-10-17(24-22(27)19-8-4-5-9-20(19)23)13-16(21)14-26(31(3,28)29)15-18-7-6-12-30-18/h4-13H,14-15H2,1-3H3,(H,24,27).
What are the key properties of 2-chloro-N-[4-(dimethylamino)-3-[[furan-2-ylmethyl(methylsulfonyl)amino]methyl]phenyl]benzamide?
2-chloro-N-[4-(dimethylamino)-3-[[furan-2-ylmethyl(methylsulfonyl)amino]methyl]phenyl]benzamide has a molecular weight of 461.97 g/mol, XLogP of 4.21, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-(dimethylamino)-3-[[furan-2-ylmethyl(methylsulfonyl)amino]methyl]phenyl]benzamide is sourced from PubChem (CID 42817255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).