N-methyl-N-[[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide

C19H23NO5S — CID 30142906

IUPACN-methyl-N-[[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
SMILESC[C@H]1C[C@@H]1c1ccc(CN(C)S(=O)(=O)c2ccc3c(c2)OCCCO3)o1
InChIInChI=1S/C19H23NO5S/c1-13-10-16(13)17-6-4-14(25-17)12-20(2)26(21,22)15-5-7-18-19(11-15)24-9-3-8-23-18/h4-7,11,13,16H,3,8-10,12H2,1-2H3/t13-,16-/m0/s1
InChIKeyLLFPRWWJOXJYMX-BBRMVZONSA-N
MW377.46 g/mol
LogP3.38
Rot. Bonds5

About N-methyl-N-[[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide

N-methyl-N-[[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide (PubChem CID 30142906) has the molecular formula C19H23NO5S and a molecular weight of 377.46 g/mol. Its IUPAC name is N-methyl-N-[[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide.

Molecular Properties

Compound NameN-methyl-N-[[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
PubChem CID30142906
Molecular FormulaC19H23NO5S
Molecular Weight377.46 g/mol
Exact Mass377.13
IUPAC NameN-methyl-N-[[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
SMILESC[C@H]1C[C@@H]1c1ccc(CN(C)S(=O)(=O)c2ccc3c(c2)OCCCO3)o1
InChIInChI=1S/C19H23NO5S/c1-13-10-16(13)17-6-4-14(25-17)12-20(2)26(21,22)15-5-7-18-19(11-15)24-9-3-8-23-18/h4-7,11,13,16H,3,8-10,12H2,1-2H3/t13-,16-/m0/s1
InChIKeyLLFPRWWJOXJYMX-BBRMVZONSA-N
XLogP3.38
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.46
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-N-[[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methyl]-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide
CID 31109169
2,5-difluoro-N-methyl-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]benzenesulfonamide
CID 47015124
2-bromo-N-methyl-N-[[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]methyl]benzenesulfonamide
CID 30142898
2-bromo-N-methyl-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]benzenesulfonamide
CID 47015119
N-[(2-fluorophenyl)methyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 31391555
N-[(3-fluorophenyl)methyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 31391407
1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-3-[5-(2-methylcyclopropyl)furan-2-yl]propan-1-one
CID 55445981
(3R)-N,3-dimethyl-N-[[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]methyl]piperidine-1-sulfonamide
CID 51936643
N-benzyl-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 846883
2-[methyl-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]sulfamoyl]propanoic acid
CID 61455218
N-cyclopropyl-4-methoxy-3-methyl-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]benzenesulfonamide
CID 55682011
N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 43193593

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The IUPAC name of N-methyl-N-[[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide (CID 30142906) is N-methyl-N-[[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide.
What is the SMILES notation for N-methyl-N-[[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The canonical SMILES for N-methyl-N-[[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide is C[C@H]1C[C@@H]1c1ccc(CN(C)S(=O)(=O)c2ccc3c(c2)OCCCO3)o1.
What is the InChIKey of N-methyl-N-[[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The InChIKey is LLFPRWWJOXJYMX-BBRMVZONSA-N. The full InChI is InChI=1S/C19H23NO5S/c1-13-10-16(13)17-6-4-14(25-17)12-20(2)26(21,22)15-5-7-18-19(11-15)24-9-3-8-23-18/h4-7,11,13,16H,3,8-10,12H2,1-2H3/t13-,16-/m0/s1.
What are the key properties of N-methyl-N-[[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
N-methyl-N-[[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide has a molecular weight of 377.46 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide is sourced from PubChem (CID 30142906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).