4-chloro-N-[(6-methoxy-3-pyridinyl)methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide

C19H22ClN3O4S — CID 18455435

IUPAC4-chloro-N-[(6-methoxy-3-pyridinyl)methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide
SMILESCOc1ccc(CN(C2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cn1
InChIInChI=1S/C19H22ClN3O4S/c1-27-18-10-5-14(12-22-18)13-23(17-4-2-3-11-21-19(17)24)28(25,26)16-8-6-15(20)7-9-16/h5-10,12,17H,2-4,11,13H2,1H3,(H,21,24)
InChIKeyCQCZOPXBPSUYCC-UHFFFAOYSA-N
MW423.92 g/mol
LogP2.60
Rot. Bonds6

About 4-chloro-N-[(6-methoxy-3-pyridinyl)methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide

4-chloro-N-[(6-methoxy-3-pyridinyl)methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide (PubChem CID 18455435) has the molecular formula C19H22ClN3O4S and a molecular weight of 423.92 g/mol. Its IUPAC name is 4-chloro-N-[(6-methoxy-3-pyridinyl)methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[(6-methoxy-3-pyridinyl)methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide
PubChem CID18455435
Molecular FormulaC19H22ClN3O4S
Molecular Weight423.92 g/mol
Exact Mass423.10
IUPAC Name4-chloro-N-[(6-methoxy-3-pyridinyl)methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide
SMILESCOc1ccc(CN(C2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cn1
InChIInChI=1S/C19H22ClN3O4S/c1-27-18-10-5-14(12-22-18)13-23(17-4-2-3-11-21-19(17)24)28(25,26)16-8-6-15(20)7-9-16/h5-10,12,17H,2-4,11,13H2,1H3,(H,21,24)
InChIKeyCQCZOPXBPSUYCC-UHFFFAOYSA-N
XLogP2.60
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.92
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(6-methoxy-3-pyridinyl)methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide?
The IUPAC name of 4-chloro-N-[(6-methoxy-3-pyridinyl)methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide (CID 18455435) is 4-chloro-N-[(6-methoxy-3-pyridinyl)methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[(6-methoxy-3-pyridinyl)methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[(6-methoxy-3-pyridinyl)methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide is COc1ccc(CN(C2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cn1.
What is the InChIKey of 4-chloro-N-[(6-methoxy-3-pyridinyl)methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide?
The InChIKey is CQCZOPXBPSUYCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O4S/c1-27-18-10-5-14(12-22-18)13-23(17-4-2-3-11-21-19(17)24)28(25,26)16-8-6-15(20)7-9-16/h5-10,12,17H,2-4,11,13H2,1H3,(H,21,24).
What are the key properties of 4-chloro-N-[(6-methoxy-3-pyridinyl)methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide?
4-chloro-N-[(6-methoxy-3-pyridinyl)methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide has a molecular weight of 423.92 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(6-methoxy-3-pyridinyl)methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide is sourced from PubChem (CID 18455435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).