4-chloro-N-[[4-(dimethylamino)phenyl]methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide

C21H26ClN3O3S — CID 23661615

IUPAC4-chloro-N-[[4-(dimethylamino)phenyl]methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide
SMILESCN(C)c1ccc(CN([C@@H]2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H26ClN3O3S/c1-24(2)18-10-6-16(7-11-18)15-25(20-5-3-4-14-23-21(20)26)29(27,28)19-12-8-17(22)9-13-19/h6-13,20H,3-5,14-15H2,1-2H3,(H,23,26)/t20-/m1/s1
InChIKeyDYQBXNPDSLWHJD-HXUWFJFHSA-N
MW435.98 g/mol
LogP3.27
Rot. Bonds6

About 4-chloro-N-[[4-(dimethylamino)phenyl]methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide

4-chloro-N-[[4-(dimethylamino)phenyl]methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide (PubChem CID 23661615) has the molecular formula C21H26ClN3O3S and a molecular weight of 435.98 g/mol. Its IUPAC name is 4-chloro-N-[[4-(dimethylamino)phenyl]methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[[4-(dimethylamino)phenyl]methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide
PubChem CID23661615
Molecular FormulaC21H26ClN3O3S
Molecular Weight435.98 g/mol
Exact Mass435.14
IUPAC Name4-chloro-N-[[4-(dimethylamino)phenyl]methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide
SMILESCN(C)c1ccc(CN([C@@H]2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H26ClN3O3S/c1-24(2)18-10-6-16(7-11-18)15-25(20-5-3-4-14-23-21(20)26)29(27,28)19-12-8-17(22)9-13-19/h6-13,20H,3-5,14-15H2,1-2H3,(H,23,26)/t20-/m1/s1
InChIKeyDYQBXNPDSLWHJD-HXUWFJFHSA-N
XLogP3.27
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.98
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[4-(dimethylamino)phenyl]methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[[4-(dimethylamino)phenyl]methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide (CID 23661615) is 4-chloro-N-[[4-(dimethylamino)phenyl]methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[[4-(dimethylamino)phenyl]methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[[4-(dimethylamino)phenyl]methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide is CN(C)c1ccc(CN([C@@H]2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-chloro-N-[[4-(dimethylamino)phenyl]methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide?
The InChIKey is DYQBXNPDSLWHJD-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H26ClN3O3S/c1-24(2)18-10-6-16(7-11-18)15-25(20-5-3-4-14-23-21(20)26)29(27,28)19-12-8-17(22)9-13-19/h6-13,20H,3-5,14-15H2,1-2H3,(H,23,26)/t20-/m1/s1.
What are the key properties of 4-chloro-N-[[4-(dimethylamino)phenyl]methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide?
4-chloro-N-[[4-(dimethylamino)phenyl]methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide has a molecular weight of 435.98 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[4-(dimethylamino)phenyl]methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide is sourced from PubChem (CID 23661615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).