N-(furan-2-ylmethyl)-3-methyl-N-(3-morpholin-4-ylpropyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide

C22H29N3O5S2 — CID 20936052

IUPACN-(furan-2-ylmethyl)-3-methyl-N-(3-morpholin-4-ylpropyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
SMILESCC1CSc2ccc(S(=O)(=O)N(CCCN3CCOCC3)Cc3ccco3)cc2NC1=O
InChIInChI=1S/C22H29N3O5S2/c1-17-16-31-21-6-5-19(14-20(21)23-22(17)26)32(27,28)25(15-18-4-2-11-30-18)8-3-7-24-9-12-29-13-10-24/h2,4-6,11,14,17H,3,7-10,12-13,15-16H2,1H3,(H,23,26)
InChIKeyRZLCVOXAMQLBRF-UHFFFAOYSA-N
MW479.62 g/mol
LogP2.87
Rot. Bonds8

About N-(furan-2-ylmethyl)-3-methyl-N-(3-morpholin-4-ylpropyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide

N-(furan-2-ylmethyl)-3-methyl-N-(3-morpholin-4-ylpropyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide (PubChem CID 20936052) has the molecular formula C22H29N3O5S2 and a molecular weight of 479.62 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-3-methyl-N-(3-morpholin-4-ylpropyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-3-methyl-N-(3-morpholin-4-ylpropyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
PubChem CID20936052
Molecular FormulaC22H29N3O5S2
Molecular Weight479.62 g/mol
Exact Mass479.15
IUPAC NameN-(furan-2-ylmethyl)-3-methyl-N-(3-morpholin-4-ylpropyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
SMILESCC1CSc2ccc(S(=O)(=O)N(CCCN3CCOCC3)Cc3ccco3)cc2NC1=O
InChIInChI=1S/C22H29N3O5S2/c1-17-16-31-21-6-5-19(14-20(21)23-22(17)26)32(27,28)25(15-18-4-2-11-30-18)8-3-7-24-9-12-29-13-10-24/h2,4-6,11,14,17H,3,7-10,12-13,15-16H2,1H3,(H,23,26)
InChIKeyRZLCVOXAMQLBRF-UHFFFAOYSA-N
XLogP2.87
TPSA92.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.62
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-3-methyl-N-(3-morpholin-4-ylpropyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide?
The IUPAC name of N-(furan-2-ylmethyl)-3-methyl-N-(3-morpholin-4-ylpropyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide (CID 20936052) is N-(furan-2-ylmethyl)-3-methyl-N-(3-morpholin-4-ylpropyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-3-methyl-N-(3-morpholin-4-ylpropyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide?
The canonical SMILES for N-(furan-2-ylmethyl)-3-methyl-N-(3-morpholin-4-ylpropyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide is CC1CSc2ccc(S(=O)(=O)N(CCCN3CCOCC3)Cc3ccco3)cc2NC1=O.
What is the InChIKey of N-(furan-2-ylmethyl)-3-methyl-N-(3-morpholin-4-ylpropyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide?
The InChIKey is RZLCVOXAMQLBRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O5S2/c1-17-16-31-21-6-5-19(14-20(21)23-22(17)26)32(27,28)25(15-18-4-2-11-30-18)8-3-7-24-9-12-29-13-10-24/h2,4-6,11,14,17H,3,7-10,12-13,15-16H2,1H3,(H,23,26).
What are the key properties of N-(furan-2-ylmethyl)-3-methyl-N-(3-morpholin-4-ylpropyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide?
N-(furan-2-ylmethyl)-3-methyl-N-(3-morpholin-4-ylpropyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide has a molecular weight of 479.62 g/mol, XLogP of 2.87, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-3-methyl-N-(3-morpholin-4-ylpropyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide is sourced from PubChem (CID 20936052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).