N-[4-(1,4-diazepane-1-carbonyl)phenyl]-3,4-dimethylbenzenesulfonamide;hydrochloride

C20H26ClN3O3S — CID 119414705

IUPACN-[4-(1,4-diazepane-1-carbonyl)phenyl]-3,4-dimethylbenzenesulfonamide;hydrochloride
SMILESCc1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CCCNCC3)cc2)cc1C.Cl
InChIInChI=1S/C20H25N3O3S.ClH/c1-15-4-9-19(14-16(15)2)27(25,26)22-18-7-5-17(6-8-18)20(24)23-12-3-10-21-11-13-23;/h4-9,14,21-22H,3,10-13H2,1-2H3;1H
InChIKeyASEYNKNVWMIWIQ-UHFFFAOYSA-N
MW423.97 g/mol
LogP2.96
Rot. Bonds4

About N-[4-(1,4-diazepane-1-carbonyl)phenyl]-3,4-dimethylbenzenesulfonamide;hydrochloride

N-[4-(1,4-diazepane-1-carbonyl)phenyl]-3,4-dimethylbenzenesulfonamide;hydrochloride (PubChem CID 119414705) has the molecular formula C20H26ClN3O3S and a molecular weight of 423.97 g/mol. Its IUPAC name is N-[4-(1,4-diazepane-1-carbonyl)phenyl]-3,4-dimethylbenzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[4-(1,4-diazepane-1-carbonyl)phenyl]-3,4-dimethylbenzenesulfonamide;hydrochloride
PubChem CID119414705
Molecular FormulaC20H26ClN3O3S
Molecular Weight423.97 g/mol
Exact Mass423.14
IUPAC NameN-[4-(1,4-diazepane-1-carbonyl)phenyl]-3,4-dimethylbenzenesulfonamide;hydrochloride
SMILESCc1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CCCNCC3)cc2)cc1C.Cl
InChIInChI=1S/C20H25N3O3S.ClH/c1-15-4-9-19(14-16(15)2)27(25,26)22-18-7-5-17(6-8-18)20(24)23-12-3-10-21-11-13-23;/h4-9,14,21-22H,3,10-13H2,1-2H3;1H
InChIKeyASEYNKNVWMIWIQ-UHFFFAOYSA-N
XLogP2.96
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.97
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1,4-diazepane-1-carbonyl)-N-(4-fluorophenyl)-4-methylbenzenesulfonamide;hydrochloride
CID 119414668
4-(1,4-diazepane-1-carbonyl)-N-(4-fluorophenyl)benzenesulfonamide
CID 119414701
4-(1,4-diazepane-1-carbonyl)-N-phenylbenzenesulfonamide;hydrochloride
CID 119415914
3,4-dimethyl-N-[4-(1-oxo-1,4-thiazinane-4-carbonyl)phenyl]benzenesulfonamide
CID 56535834
N-[4-[4-(2-hydroxybenzoyl)piperazine-1-carbonyl]phenyl]-3,4-dimethylbenzenesulfonamide
CID 55646281
N-[4-[4-(2-chlorophenyl)piperazine-1-carbonyl]phenyl]-3,4-dimethylbenzenesulfonamide
CID 43009101
4-(1,4-diazepane-1-carbonyl)-N-propan-2-ylbenzenesulfonamide;hydrochloride
CID 119417843
N-[4-(4-benzylpiperazine-1-carbonyl)phenyl]-3,4-dimethylbenzenesulfonamide
CID 27671578
N-[(3R)-1-[4-[(3,4-dimethylphenyl)sulfonylamino]benzoyl]piperidin-3-yl]acetamide
CID 52507139
N-[1-[4-[(3,4-dimethylphenyl)sulfonylamino]benzoyl]piperidin-4-yl]benzamide
CID 46678397
4-methyl-N-[4-(pyrrolidine-1-carbonyl)phenyl]benzenesulfonamide
CID 967693
3-fluoro-4-methyl-N-[3-(piperazine-1-carbonyl)phenyl]benzenesulfonamide
CID 119402039

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,4-diazepane-1-carbonyl)phenyl]-3,4-dimethylbenzenesulfonamide;hydrochloride?
The IUPAC name of N-[4-(1,4-diazepane-1-carbonyl)phenyl]-3,4-dimethylbenzenesulfonamide;hydrochloride (CID 119414705) is N-[4-(1,4-diazepane-1-carbonyl)phenyl]-3,4-dimethylbenzenesulfonamide;hydrochloride.
What is the SMILES notation for N-[4-(1,4-diazepane-1-carbonyl)phenyl]-3,4-dimethylbenzenesulfonamide;hydrochloride?
The canonical SMILES for N-[4-(1,4-diazepane-1-carbonyl)phenyl]-3,4-dimethylbenzenesulfonamide;hydrochloride is Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CCCNCC3)cc2)cc1C.Cl.
What is the InChIKey of N-[4-(1,4-diazepane-1-carbonyl)phenyl]-3,4-dimethylbenzenesulfonamide;hydrochloride?
The InChIKey is ASEYNKNVWMIWIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3S.ClH/c1-15-4-9-19(14-16(15)2)27(25,26)22-18-7-5-17(6-8-18)20(24)23-12-3-10-21-11-13-23;/h4-9,14,21-22H,3,10-13H2,1-2H3;1H.
What are the key properties of N-[4-(1,4-diazepane-1-carbonyl)phenyl]-3,4-dimethylbenzenesulfonamide;hydrochloride?
N-[4-(1,4-diazepane-1-carbonyl)phenyl]-3,4-dimethylbenzenesulfonamide;hydrochloride has a molecular weight of 423.97 g/mol, XLogP of 2.96, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,4-diazepane-1-carbonyl)phenyl]-3,4-dimethylbenzenesulfonamide;hydrochloride is sourced from PubChem (CID 119414705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).