N-[2-[5-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazine-1-carbonyl]thiophen-2-yl]ethyl]methanesulfonamide

C21H25N3O6S2 — CID 24545400

IUPACN-[2-[5-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazine-1-carbonyl]thiophen-2-yl]ethyl]methanesulfonamide
SMILESCS(=O)(=O)NCCc1ccc(C(=O)N2CCN(C(=O)C3COc4ccccc4O3)CC2)s1
InChIInChI=1S/C21H25N3O6S2/c1-32(27,28)22-9-8-15-6-7-19(31-15)21(26)24-12-10-23(11-13-24)20(25)18-14-29-16-4-2-3-5-17(16)30-18/h2-7,18,22H,8-14H2,1H3
InChIKeyDGGXIHOVKYZPSI-UHFFFAOYSA-N
MW479.58 g/mol
LogP0.96
Rot. Bonds6

About N-[2-[5-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazine-1-carbonyl]thiophen-2-yl]ethyl]methanesulfonamide

N-[2-[5-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazine-1-carbonyl]thiophen-2-yl]ethyl]methanesulfonamide (PubChem CID 24545400) has the molecular formula C21H25N3O6S2 and a molecular weight of 479.58 g/mol. Its IUPAC name is N-[2-[5-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazine-1-carbonyl]thiophen-2-yl]ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[5-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazine-1-carbonyl]thiophen-2-yl]ethyl]methanesulfonamide
PubChem CID24545400
Molecular FormulaC21H25N3O6S2
Molecular Weight479.58 g/mol
Exact Mass479.12
IUPAC NameN-[2-[5-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazine-1-carbonyl]thiophen-2-yl]ethyl]methanesulfonamide
SMILESCS(=O)(=O)NCCc1ccc(C(=O)N2CCN(C(=O)C3COc4ccccc4O3)CC2)s1
InChIInChI=1S/C21H25N3O6S2/c1-32(27,28)22-9-8-15-6-7-19(31-15)21(26)24-12-10-23(11-13-24)20(25)18-14-29-16-4-2-3-5-17(16)30-18/h2-7,18,22H,8-14H2,1H3
InChIKeyDGGXIHOVKYZPSI-UHFFFAOYSA-N
XLogP0.96
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-[5-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazine-1-carbonyl]thiophen-2-yl]ethyl]methanesulfonamide
CID 51644309
N-[2-[5-(4-phenylpiperazine-1-carbonyl)thiophen-2-yl]ethyl]methanesulfonamide
CID 27007642
N,N-diethyl-4-[5-[2-(methanesulfonamido)ethyl]thiophene-2-carbonyl]piperazine-1-carboxamide
CID 34220105
1-[5-[2-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]thiophen-2-yl]ethanone
CID 3598762
2,3-dihydro-1,4-benzodioxin-3-yl-[4-(2-methyl-4-propyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]methanone
CID 75490372
N-[2-[5-(4-amino-3,3-dimethylpiperidine-1-carbonyl)thiophen-2-yl]ethyl]methanesulfonamide;hydrochloride
CID 120819420
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778829
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778831
2,3-dihydro-1,4-benzodioxin-3-yl-[4-(3-methyl-1-benzothiophene-2-carbonyl)piperazin-1-yl]methanone
CID 24503652
(3S)-N-[3-(methanesulfonamido)propyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 94005333
ethyl 4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazine-1-carboxylate
CID 756603
[4-(2-chloro-5-methyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
CID 97489585

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazine-1-carbonyl]thiophen-2-yl]ethyl]methanesulfonamide?
The IUPAC name of N-[2-[5-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazine-1-carbonyl]thiophen-2-yl]ethyl]methanesulfonamide (CID 24545400) is N-[2-[5-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazine-1-carbonyl]thiophen-2-yl]ethyl]methanesulfonamide.
What is the SMILES notation for N-[2-[5-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazine-1-carbonyl]thiophen-2-yl]ethyl]methanesulfonamide?
The canonical SMILES for N-[2-[5-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazine-1-carbonyl]thiophen-2-yl]ethyl]methanesulfonamide is CS(=O)(=O)NCCc1ccc(C(=O)N2CCN(C(=O)C3COc4ccccc4O3)CC2)s1.
What is the InChIKey of N-[2-[5-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazine-1-carbonyl]thiophen-2-yl]ethyl]methanesulfonamide?
The InChIKey is DGGXIHOVKYZPSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O6S2/c1-32(27,28)22-9-8-15-6-7-19(31-15)21(26)24-12-10-23(11-13-24)20(25)18-14-29-16-4-2-3-5-17(16)30-18/h2-7,18,22H,8-14H2,1H3.
What are the key properties of N-[2-[5-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazine-1-carbonyl]thiophen-2-yl]ethyl]methanesulfonamide?
N-[2-[5-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazine-1-carbonyl]thiophen-2-yl]ethyl]methanesulfonamide has a molecular weight of 479.58 g/mol, XLogP of 0.96, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazine-1-carbonyl]thiophen-2-yl]ethyl]methanesulfonamide is sourced from PubChem (CID 24545400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).