4-(1,4-diazepin-1-yl)-N-(2-propan-2-ylphenyl)naphthalene-1-sulfonamide

C24H23N3O2S — CID 141059722

IUPAC4-(1,4-diazepin-1-yl)-N-(2-propan-2-ylphenyl)naphthalene-1-sulfonamide
SMILESCC(C)c1ccccc1NS(=O)(=O)c1ccc(N2C=CC=NC=C2)c2ccccc12
InChIInChI=1S/C24H23N3O2S/c1-18(2)19-8-5-6-11-22(19)26-30(28,29)24-13-12-23(20-9-3-4-10-21(20)24)27-16-7-14-25-15-17-27/h3-18,26H,1-2H3
InChIKeyVOBGAUKJKNGVKX-UHFFFAOYSA-N
MW417.53 g/mol
LogP5.64
Rot. Bonds5

About 4-(1,4-diazepin-1-yl)-N-(2-propan-2-ylphenyl)naphthalene-1-sulfonamide

4-(1,4-diazepin-1-yl)-N-(2-propan-2-ylphenyl)naphthalene-1-sulfonamide (PubChem CID 141059722) has the molecular formula C24H23N3O2S and a molecular weight of 417.53 g/mol. Its IUPAC name is 4-(1,4-diazepin-1-yl)-N-(2-propan-2-ylphenyl)naphthalene-1-sulfonamide.

Molecular Properties

Compound Name4-(1,4-diazepin-1-yl)-N-(2-propan-2-ylphenyl)naphthalene-1-sulfonamide
PubChem CID141059722
Molecular FormulaC24H23N3O2S
Molecular Weight417.53 g/mol
Exact Mass417.15
IUPAC Name4-(1,4-diazepin-1-yl)-N-(2-propan-2-ylphenyl)naphthalene-1-sulfonamide
SMILESCC(C)c1ccccc1NS(=O)(=O)c1ccc(N2C=CC=NC=C2)c2ccccc12
InChIInChI=1S/C24H23N3O2S/c1-18(2)19-8-5-6-11-22(19)26-30(28,29)24-13-12-23(20-9-3-4-10-21(20)24)27-16-7-14-25-15-17-27/h3-18,26H,1-2H3
InChIKeyVOBGAUKJKNGVKX-UHFFFAOYSA-N
XLogP5.64
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.53
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(1,4-diazepin-1-yl)-N-(4-methylphenyl)naphthalene-1-sulfonamide;hydrochloride
CID 141059726
3-amino-4-(1,4-diazepin-1-yl)-N-(2-methoxyphenyl)benzenesulfonamide
CID 141060968
4-amino-2-methyl-N-(2-propan-2-ylphenyl)benzenesulfonamide
CID 43258274
2-bromo-4,5-dimethyl-N-(2-propan-2-ylphenyl)benzenesulfonamide
CID 146147461
N-(1,4-dimethyl-5-oxo-1,2,4-triazol-3-yl)-4-propan-2-yloxynaphthalene-1-sulfonamide
CID 167847330
N-(2-propan-2-ylphenyl)pyridine-3-sulfonamide
CID 110865788
methyl 5-bromo-2-[(2-propan-2-ylphenyl)sulfamoyl]benzoate
CID 51557833
4-(methylamino)-N-(2-propan-2-ylphenyl)benzenesulfonamide
CID 43332053
6-amino-N-(2-propan-2-ylphenyl)pyridine-3-sulfonamide
CID 62149213
4-ethoxy-N-(2-methylphenyl)naphthalene-1-sulfonamide
CID 165435904
4-(aminomethyl)-N-(2-propan-2-ylphenyl)benzenesulfonamide
CID 29045454
methyl 4-methyl-3-[(2-propan-2-ylphenyl)sulfamoyl]benzoate
CID 35507391

Frequently Asked Questions

What is the IUPAC name of 4-(1,4-diazepin-1-yl)-N-(2-propan-2-ylphenyl)naphthalene-1-sulfonamide?
The IUPAC name of 4-(1,4-diazepin-1-yl)-N-(2-propan-2-ylphenyl)naphthalene-1-sulfonamide (CID 141059722) is 4-(1,4-diazepin-1-yl)-N-(2-propan-2-ylphenyl)naphthalene-1-sulfonamide.
What is the SMILES notation for 4-(1,4-diazepin-1-yl)-N-(2-propan-2-ylphenyl)naphthalene-1-sulfonamide?
The canonical SMILES for 4-(1,4-diazepin-1-yl)-N-(2-propan-2-ylphenyl)naphthalene-1-sulfonamide is CC(C)c1ccccc1NS(=O)(=O)c1ccc(N2C=CC=NC=C2)c2ccccc12.
What is the InChIKey of 4-(1,4-diazepin-1-yl)-N-(2-propan-2-ylphenyl)naphthalene-1-sulfonamide?
The InChIKey is VOBGAUKJKNGVKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O2S/c1-18(2)19-8-5-6-11-22(19)26-30(28,29)24-13-12-23(20-9-3-4-10-21(20)24)27-16-7-14-25-15-17-27/h3-18,26H,1-2H3.
What are the key properties of 4-(1,4-diazepin-1-yl)-N-(2-propan-2-ylphenyl)naphthalene-1-sulfonamide?
4-(1,4-diazepin-1-yl)-N-(2-propan-2-ylphenyl)naphthalene-1-sulfonamide has a molecular weight of 417.53 g/mol, XLogP of 5.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,4-diazepin-1-yl)-N-(2-propan-2-ylphenyl)naphthalene-1-sulfonamide is sourced from PubChem (CID 141059722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).