4-chloro-N-[(1-methylindol-2-yl)methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide

C22H24ClN3O3S — CID 54586572

IUPAC4-chloro-N-[(1-methylindol-2-yl)methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide
SMILESCn1c(CN([C@@H]2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc2ccccc21
InChIInChI=1S/C22H24ClN3O3S/c1-25-18(14-16-6-2-3-7-20(16)25)15-26(21-8-4-5-13-24-22(21)27)30(28,29)19-11-9-17(23)10-12-19/h2-3,6-7,9-12,14,21H,4-5,8,13,15H2,1H3,(H,24,27)/t21-/m1/s1
InChIKeyJFAFTOJHBIDQOD-OAQYLSRUSA-N
MW445.97 g/mol
LogP3.69
Rot. Bonds5

About 4-chloro-N-[(1-methylindol-2-yl)methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide

4-chloro-N-[(1-methylindol-2-yl)methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide (PubChem CID 54586572) has the molecular formula C22H24ClN3O3S and a molecular weight of 445.97 g/mol. Its IUPAC name is 4-chloro-N-[(1-methylindol-2-yl)methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[(1-methylindol-2-yl)methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide
PubChem CID54586572
Molecular FormulaC22H24ClN3O3S
Molecular Weight445.97 g/mol
Exact Mass445.12
IUPAC Name4-chloro-N-[(1-methylindol-2-yl)methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide
SMILESCn1c(CN([C@@H]2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc2ccccc21
InChIInChI=1S/C22H24ClN3O3S/c1-25-18(14-16-6-2-3-7-20(16)25)15-26(21-8-4-5-13-24-22(21)27)30(28,29)19-11-9-17(23)10-12-19/h2-3,6-7,9-12,14,21H,4-5,8,13,15H2,1H3,(H,24,27)/t21-/m1/s1
InChIKeyJFAFTOJHBIDQOD-OAQYLSRUSA-N
XLogP3.69
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.97
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(1-methylindol-2-yl)methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[(1-methylindol-2-yl)methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide (CID 54586572) is 4-chloro-N-[(1-methylindol-2-yl)methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[(1-methylindol-2-yl)methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[(1-methylindol-2-yl)methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide is Cn1c(CN([C@@H]2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc2ccccc21.
What is the InChIKey of 4-chloro-N-[(1-methylindol-2-yl)methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide?
The InChIKey is JFAFTOJHBIDQOD-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H24ClN3O3S/c1-25-18(14-16-6-2-3-7-20(16)25)15-26(21-8-4-5-13-24-22(21)27)30(28,29)19-11-9-17(23)10-12-19/h2-3,6-7,9-12,14,21H,4-5,8,13,15H2,1H3,(H,24,27)/t21-/m1/s1.
What are the key properties of 4-chloro-N-[(1-methylindol-2-yl)methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide?
4-chloro-N-[(1-methylindol-2-yl)methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide has a molecular weight of 445.97 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(1-methylindol-2-yl)methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide is sourced from PubChem (CID 54586572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).