N-[(2-methoxyphenyl)methyl]-N-(thiophen-2-ylmethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide

C22H23NO5S2 — CID 31481947

IUPACN-[(2-methoxyphenyl)methyl]-N-(thiophen-2-ylmethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
SMILESCOc1ccccc1CN(Cc1cccs1)S(=O)(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C22H23NO5S2/c1-26-20-8-3-2-6-17(20)15-23(16-18-7-4-13-29-18)30(24,25)19-9-10-21-22(14-19)28-12-5-11-27-21/h2-4,6-10,13-14H,5,11-12,15-16H2,1H3
InChIKeyMGPZTXCCYJBUBA-UHFFFAOYSA-N
MW445.56 g/mol
LogP4.31
Rot. Bonds7

About N-[(2-methoxyphenyl)methyl]-N-(thiophen-2-ylmethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide

N-[(2-methoxyphenyl)methyl]-N-(thiophen-2-ylmethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide (PubChem CID 31481947) has the molecular formula C22H23NO5S2 and a molecular weight of 445.56 g/mol. Its IUPAC name is N-[(2-methoxyphenyl)methyl]-N-(thiophen-2-ylmethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide.

Molecular Properties

Compound NameN-[(2-methoxyphenyl)methyl]-N-(thiophen-2-ylmethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
PubChem CID31481947
Molecular FormulaC22H23NO5S2
Molecular Weight445.56 g/mol
Exact Mass445.10
IUPAC NameN-[(2-methoxyphenyl)methyl]-N-(thiophen-2-ylmethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
SMILESCOc1ccccc1CN(Cc1cccs1)S(=O)(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C22H23NO5S2/c1-26-20-8-3-2-6-17(20)15-23(16-18-7-4-13-29-18)30(24,25)19-9-10-21-22(14-19)28-12-5-11-27-21/h2-4,6-10,13-14H,5,11-12,15-16H2,1H3
InChIKeyMGPZTXCCYJBUBA-UHFFFAOYSA-N
XLogP4.31
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2-methoxyphenyl)methyl]-4-methyl-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 26943731
2-fluoro-4,5-dimethoxy-N-[(2-methoxyphenyl)methyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 35305554
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2-methoxyphenyl)methyl-(thiophen-2-ylmethyl)amino]acetamide
CID 31480214
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-methoxyphenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide
CID 26905533
N-prop-2-enyl-N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 43018805
5-chloro-N-[(2-methoxyphenyl)methyl]-N-(thiophen-2-ylmethyl)thiophene-2-sulfonamide
CID 26943739
3-bromo-N-ethyl-4-methoxy-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 60656239
N-[(2-fluorophenyl)methyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 31391555
N-(2-methoxyphenyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 16836899
2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]-N,N-bis(thiophen-2-ylmethyl)acetamide
CID 46401987
N-[(2-methoxyphenyl)methyl]-3,4-dimethyl-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
CID 51725760
4-piperidin-1-ylsulfonyl-N-(thiophen-2-ylmethyl)-N-[(3,4,5-trimethoxyphenyl)methyl]benzenesulfonamide
CID 1176692

Frequently Asked Questions

What is the IUPAC name of N-[(2-methoxyphenyl)methyl]-N-(thiophen-2-ylmethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The IUPAC name of N-[(2-methoxyphenyl)methyl]-N-(thiophen-2-ylmethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide (CID 31481947) is N-[(2-methoxyphenyl)methyl]-N-(thiophen-2-ylmethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide.
What is the SMILES notation for N-[(2-methoxyphenyl)methyl]-N-(thiophen-2-ylmethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The canonical SMILES for N-[(2-methoxyphenyl)methyl]-N-(thiophen-2-ylmethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide is COc1ccccc1CN(Cc1cccs1)S(=O)(=O)c1ccc2c(c1)OCCCO2.
What is the InChIKey of N-[(2-methoxyphenyl)methyl]-N-(thiophen-2-ylmethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The InChIKey is MGPZTXCCYJBUBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO5S2/c1-26-20-8-3-2-6-17(20)15-23(16-18-7-4-13-29-18)30(24,25)19-9-10-21-22(14-19)28-12-5-11-27-21/h2-4,6-10,13-14H,5,11-12,15-16H2,1H3.
What are the key properties of N-[(2-methoxyphenyl)methyl]-N-(thiophen-2-ylmethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
N-[(2-methoxyphenyl)methyl]-N-(thiophen-2-ylmethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide has a molecular weight of 445.56 g/mol, XLogP of 4.31, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methoxyphenyl)methyl]-N-(thiophen-2-ylmethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide is sourced from PubChem (CID 31481947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).