4-(1,4-diazepin-1-yl)-N-(4-methylphenyl)naphthalene-1-sulfonamide;hydrochloride

C22H20ClN3O2S — CID 141059726

IUPAC4-(1,4-diazepin-1-yl)-N-(4-methylphenyl)naphthalene-1-sulfonamide;hydrochloride
SMILESCc1ccc(NS(=O)(=O)c2ccc(N3C=CC=NC=C3)c3ccccc23)cc1.Cl
InChIInChI=1S/C22H19N3O2S.ClH/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;/h2-16,24H,1H3;1H
InChIKeyDRHULRXKGSDQBY-UHFFFAOYSA-N
MW425.94 g/mol
LogP5.25
Rot. Bonds4

About 4-(1,4-diazepin-1-yl)-N-(4-methylphenyl)naphthalene-1-sulfonamide;hydrochloride

4-(1,4-diazepin-1-yl)-N-(4-methylphenyl)naphthalene-1-sulfonamide;hydrochloride (PubChem CID 141059726) has the molecular formula C22H20ClN3O2S and a molecular weight of 425.94 g/mol. Its IUPAC name is 4-(1,4-diazepin-1-yl)-N-(4-methylphenyl)naphthalene-1-sulfonamide;hydrochloride.

Molecular Properties

Compound Name4-(1,4-diazepin-1-yl)-N-(4-methylphenyl)naphthalene-1-sulfonamide;hydrochloride
PubChem CID141059726
Molecular FormulaC22H20ClN3O2S
Molecular Weight425.94 g/mol
Exact Mass425.10
IUPAC Name4-(1,4-diazepin-1-yl)-N-(4-methylphenyl)naphthalene-1-sulfonamide;hydrochloride
SMILESCc1ccc(NS(=O)(=O)c2ccc(N3C=CC=NC=C3)c3ccccc23)cc1.Cl
InChIInChI=1S/C22H19N3O2S.ClH/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;/h2-16,24H,1H3;1H
InChIKeyDRHULRXKGSDQBY-UHFFFAOYSA-N
XLogP5.25
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.94
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(1,4-diazepin-1-yl)-N-(2-propan-2-ylphenyl)naphthalene-1-sulfonamide
CID 141059722
4-(1,4-diazepan-1-yl)-N-(4-methylphenyl)naphthalene-1-sulfonamide
CID 10159893
1-N,2-N-bis(4-methylphenyl)benzene-1,2-disulfonamide
CID 23387080
N-(4-methylphenyl)-2-[[2-[(4-methylphenyl)sulfamoyl]phenyl]diselanyl]benzenesulfonamide
CID 10580102
3-amino-4-(1,4-diazepin-1-yl)-N-(2-methoxyphenyl)benzenesulfonamide
CID 141060968
N-(4-chlorophenyl)-4-methoxynaphthalene-1-sulfonamide
CID 51702411
N-(4-methylphenyl)-1-propan-2-ylpyrrolo[2,3-b]pyridine-3-sulfonamide
CID 53174059
1-(benzenesulfonyl)-2,5-dimethyl-N-(4-methylphenyl)pyrrole-3-sulfonamide
CID 17247694
4-bromo-2,5-difluoro-N-(4-methylphenyl)benzenesulfonamide
CID 2809184
2,5-dimethyl-N-(4-phenylphenyl)benzenesulfonamide
CID 925055
N-[2-amino-5-(1,4-diazepin-1-yl)phenyl]benzenesulfonamide
CID 141060958
1-N,5-N-bis(2,4,6-trimethylphenyl)naphthalene-1,5-disulfonamide
CID 25043994

Frequently Asked Questions

What is the IUPAC name of 4-(1,4-diazepin-1-yl)-N-(4-methylphenyl)naphthalene-1-sulfonamide;hydrochloride?
The IUPAC name of 4-(1,4-diazepin-1-yl)-N-(4-methylphenyl)naphthalene-1-sulfonamide;hydrochloride (CID 141059726) is 4-(1,4-diazepin-1-yl)-N-(4-methylphenyl)naphthalene-1-sulfonamide;hydrochloride.
What is the SMILES notation for 4-(1,4-diazepin-1-yl)-N-(4-methylphenyl)naphthalene-1-sulfonamide;hydrochloride?
The canonical SMILES for 4-(1,4-diazepin-1-yl)-N-(4-methylphenyl)naphthalene-1-sulfonamide;hydrochloride is Cc1ccc(NS(=O)(=O)c2ccc(N3C=CC=NC=C3)c3ccccc23)cc1.Cl.
What is the InChIKey of 4-(1,4-diazepin-1-yl)-N-(4-methylphenyl)naphthalene-1-sulfonamide;hydrochloride?
The InChIKey is DRHULRXKGSDQBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O2S.ClH/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;/h2-16,24H,1H3;1H.
What are the key properties of 4-(1,4-diazepin-1-yl)-N-(4-methylphenyl)naphthalene-1-sulfonamide;hydrochloride?
4-(1,4-diazepin-1-yl)-N-(4-methylphenyl)naphthalene-1-sulfonamide;hydrochloride has a molecular weight of 425.94 g/mol, XLogP of 5.25, 4 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-(4-methylphenyl)naphthalene-1-sulfonamide;hydrochloride is sourced from PubChem (CID 141059726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).