N-(2-methoxyphenyl)-4-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)benzenesulfonamide

C20H25N3O6S2 — CID 43050311

IUPACN-(2-methoxyphenyl)-4-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)benzenesulfonamide
SMILESCOc1ccccc1NS(=O)(=O)c1ccc(C(=O)N2CCCN(S(C)(=O)=O)CC2)cc1
InChIInChI=1S/C20H25N3O6S2/c1-29-19-7-4-3-6-18(19)21-31(27,28)17-10-8-16(9-11-17)20(24)22-12-5-13-23(15-14-22)30(2,25)26/h3-4,6-11,21H,5,12-15H2,1-2H3
InChIKeyPWNREDPHUQTOMT-UHFFFAOYSA-N
MW467.57 g/mol
LogP1.60
Rot. Bonds6

About N-(2-methoxyphenyl)-4-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)benzenesulfonamide

N-(2-methoxyphenyl)-4-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)benzenesulfonamide (PubChem CID 43050311) has the molecular formula C20H25N3O6S2 and a molecular weight of 467.57 g/mol. Its IUPAC name is N-(2-methoxyphenyl)-4-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(2-methoxyphenyl)-4-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)benzenesulfonamide
PubChem CID43050311
Molecular FormulaC20H25N3O6S2
Molecular Weight467.57 g/mol
Exact Mass467.12
IUPAC NameN-(2-methoxyphenyl)-4-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)benzenesulfonamide
SMILESCOc1ccccc1NS(=O)(=O)c1ccc(C(=O)N2CCCN(S(C)(=O)=O)CC2)cc1
InChIInChI=1S/C20H25N3O6S2/c1-29-19-7-4-3-6-18(19)21-31(27,28)17-10-8-16(9-11-17)20(24)22-12-5-13-23(15-14-22)30(2,25)26/h3-4,6-11,21H,5,12-15H2,1-2H3
InChIKeyPWNREDPHUQTOMT-UHFFFAOYSA-N
XLogP1.60
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(2-methoxyphenyl)-4-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)benzenesulfonamide with MolForge

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Related Compounds

ethyl 4-[4-[(2-methoxyphenyl)sulfamoyl]benzoyl]piperazine-1-carboxylate
CID 26680944
N-(2-methoxyphenyl)-4-[4-(piperidine-1-carbonyl)piperidine-1-carbonyl]benzenesulfonamide
CID 55349253
N-(2-methoxyphenyl)-4-(3-methylpiperidine-1-carbonyl)benzenesulfonamide
CID 24816556
4-[4-(cyclohexylmethyl)-1,4-diazepane-1-carbonyl]-N-(2-methoxyphenyl)benzenesulfonamide
CID 55956476
4-[4-(cyclopropylmethyl)piperazine-1-carbonyl]-N-(2-methoxyphenyl)benzenesulfonamide
CID 55958812
4-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]-N-(2-methoxyphenyl)benzenesulfonamide
CID 55720757
4-(3-aminopiperidine-1-carbonyl)-N-(2-methoxyphenyl)benzenesulfonamide;hydrochloride
CID 119381064
N-(2-methoxyphenyl)-4-(3-methylpiperazine-1-carbonyl)benzenesulfonamide
CID 119580119
N-(2-methoxyphenyl)-4-(2-methylmorpholine-4-carbonyl)benzenesulfonamide
CID 46687768
ethyl 1-[4-[(2-methoxyphenyl)sulfamoyl]benzoyl]piperidine-3-carboxylate
CID 25162125
(4-aminophenyl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
CID 119702202
4-[(E)-3-(azepan-1-yl)-3-oxoprop-1-enyl]-N-(2-methoxyphenyl)benzenesulfonamide
CID 9314898

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyphenyl)-4-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)benzenesulfonamide?
The IUPAC name of N-(2-methoxyphenyl)-4-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)benzenesulfonamide (CID 43050311) is N-(2-methoxyphenyl)-4-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)benzenesulfonamide.
What is the SMILES notation for N-(2-methoxyphenyl)-4-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)benzenesulfonamide?
The canonical SMILES for N-(2-methoxyphenyl)-4-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)benzenesulfonamide is COc1ccccc1NS(=O)(=O)c1ccc(C(=O)N2CCCN(S(C)(=O)=O)CC2)cc1.
What is the InChIKey of N-(2-methoxyphenyl)-4-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)benzenesulfonamide?
The InChIKey is PWNREDPHUQTOMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O6S2/c1-29-19-7-4-3-6-18(19)21-31(27,28)17-10-8-16(9-11-17)20(24)22-12-5-13-23(15-14-22)30(2,25)26/h3-4,6-11,21H,5,12-15H2,1-2H3.
What are the key properties of N-(2-methoxyphenyl)-4-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)benzenesulfonamide?
N-(2-methoxyphenyl)-4-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)benzenesulfonamide has a molecular weight of 467.57 g/mol, XLogP of 1.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyphenyl)-4-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)benzenesulfonamide is sourced from PubChem (CID 43050311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).