4-(1,4-diazepan-1-yl)-N-(4-methylphenyl)naphthalene-1-sulfonamide

C22H25N3O2S — CID 10159893

IUPAC4-(1,4-diazepan-1-yl)-N-(4-methylphenyl)naphthalene-1-sulfonamide
SMILESCc1ccc(NS(=O)(=O)c2ccc(N3CCCNCC3)c3ccccc23)cc1
InChIInChI=1S/C22H25N3O2S/c1-17-7-9-18(10-8-17)24-28(26,27)22-12-11-21(19-5-2-3-6-20(19)22)25-15-4-13-23-14-16-25/h2-3,5-12,23-24H,4,13-16H2,1H3
InChIKeyQYJLWBNOGLTXPJ-UHFFFAOYSA-N
MW395.53 g/mol
LogP3.75
Rot. Bonds4

About 4-(1,4-diazepan-1-yl)-N-(4-methylphenyl)naphthalene-1-sulfonamide

4-(1,4-diazepan-1-yl)-N-(4-methylphenyl)naphthalene-1-sulfonamide (PubChem CID 10159893) has the molecular formula C22H25N3O2S and a molecular weight of 395.53 g/mol. Its IUPAC name is 4-(1,4-diazepan-1-yl)-N-(4-methylphenyl)naphthalene-1-sulfonamide.

Molecular Properties

Compound Name4-(1,4-diazepan-1-yl)-N-(4-methylphenyl)naphthalene-1-sulfonamide
PubChem CID10159893
Molecular FormulaC22H25N3O2S
Molecular Weight395.53 g/mol
Exact Mass395.17
IUPAC Name4-(1,4-diazepan-1-yl)-N-(4-methylphenyl)naphthalene-1-sulfonamide
SMILESCc1ccc(NS(=O)(=O)c2ccc(N3CCCNCC3)c3ccccc23)cc1
InChIInChI=1S/C22H25N3O2S/c1-17-7-9-18(10-8-17)24-28(26,27)22-12-11-21(19-5-2-3-6-20(19)22)25-15-4-13-23-14-16-25/h2-3,5-12,23-24H,4,13-16H2,1H3
InChIKeyQYJLWBNOGLTXPJ-UHFFFAOYSA-N
XLogP3.75
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-naphthalen-2-yl-4-piperazin-1-ylnaphthalene-1-sulfonamide
CID 10226081
4-(1,4-diazepan-1-yl)-3-nitro-N-phenylbenzenesulfonamide;hydrochloride
CID 22272566
1-[4-(phenylsulfamoyl)-2-(sulfinatoamino)phenyl]-1,4-diazepane;yttrium(3+)
CID 23403357
N-(3-chloro-2-methylphenyl)-N-methyl-4-piperazin-1-ylnaphthalene-1-sulfonamide
CID 10205203
2,4-dichloro-N-(4-piperazin-1-ylnaphthalen-1-yl)benzenesulfonamide
CID 10277045
4-(1,4-diazepin-1-yl)-N-(4-methylphenyl)naphthalene-1-sulfonamide;hydrochloride
CID 141059726
1-N,2-N-bis(4-methylphenyl)benzene-1,2-disulfonamide
CID 23387080
N-(4-chlorophenyl)-N-methyl-4-piperazin-1-ylnaphthalene-1-sulfonamide;hydrochloride
CID 10204374
N-(5-fluoro-2-methylphenyl)-N-methyl-4-piperazin-1-ylnaphthalene-1-sulfonamide
CID 10182370
N-(3-chloro-4-methylphenyl)-N-methyl-4-piperazin-1-ylnaphthalene-1-sulfonamide;hydrochloride
CID 10276694
3-amino-N-phenyl-4-piperazin-1-ylbenzenesulfonamide
CID 22272481
4-pyrrolidin-1-ylnaphthalene-1-sulfonamide
CID 69225532

Frequently Asked Questions

What is the IUPAC name of 4-(1,4-diazepan-1-yl)-N-(4-methylphenyl)naphthalene-1-sulfonamide?
The IUPAC name of 4-(1,4-diazepan-1-yl)-N-(4-methylphenyl)naphthalene-1-sulfonamide (CID 10159893) is 4-(1,4-diazepan-1-yl)-N-(4-methylphenyl)naphthalene-1-sulfonamide.
What is the SMILES notation for 4-(1,4-diazepan-1-yl)-N-(4-methylphenyl)naphthalene-1-sulfonamide?
The canonical SMILES for 4-(1,4-diazepan-1-yl)-N-(4-methylphenyl)naphthalene-1-sulfonamide is Cc1ccc(NS(=O)(=O)c2ccc(N3CCCNCC3)c3ccccc23)cc1.
What is the InChIKey of 4-(1,4-diazepan-1-yl)-N-(4-methylphenyl)naphthalene-1-sulfonamide?
The InChIKey is QYJLWBNOGLTXPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2S/c1-17-7-9-18(10-8-17)24-28(26,27)22-12-11-21(19-5-2-3-6-20(19)22)25-15-4-13-23-14-16-25/h2-3,5-12,23-24H,4,13-16H2,1H3.
What are the key properties of 4-(1,4-diazepan-1-yl)-N-(4-methylphenyl)naphthalene-1-sulfonamide?
4-(1,4-diazepan-1-yl)-N-(4-methylphenyl)naphthalene-1-sulfonamide has a molecular weight of 395.53 g/mol, XLogP of 3.75, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,4-diazepan-1-yl)-N-(4-methylphenyl)naphthalene-1-sulfonamide is sourced from PubChem (CID 10159893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).