3-benzyl-N-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-oxo-1,3-benzothiazole-6-sulfonamide

C26H26N2O5S2 — CID 100743312

IUPAC3-benzyl-N-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-oxo-1,3-benzothiazole-6-sulfonamide
SMILESCOc1ccc2c(c1)[C@@H](NS(=O)(=O)c1ccc3c(c1)sc(=O)n3Cc1ccccc1)CC(C)(C)O2
InChIInChI=1S/C26H26N2O5S2/c1-26(2)15-21(20-13-18(32-3)9-12-23(20)33-26)27-35(30,31)19-10-11-22-24(14-19)34-25(29)28(22)16-17-7-5-4-6-8-17/h4-14,21,27H,15-16H2,1-3H3/t21-/m0/s1
InChIKeyGOAPMOWHUNPPDM-NRFANRHFSA-N
MW510.64 g/mol
LogP4.70
Rot. Bonds6

About 3-benzyl-N-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-oxo-1,3-benzothiazole-6-sulfonamide

3-benzyl-N-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-oxo-1,3-benzothiazole-6-sulfonamide (PubChem CID 100743312) has the molecular formula C26H26N2O5S2 and a molecular weight of 510.64 g/mol. Its IUPAC name is 3-benzyl-N-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-oxo-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

Compound Name3-benzyl-N-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-oxo-1,3-benzothiazole-6-sulfonamide
PubChem CID100743312
Molecular FormulaC26H26N2O5S2
Molecular Weight510.64 g/mol
Exact Mass510.13
IUPAC Name3-benzyl-N-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-oxo-1,3-benzothiazole-6-sulfonamide
SMILESCOc1ccc2c(c1)[C@@H](NS(=O)(=O)c1ccc3c(c1)sc(=O)n3Cc1ccccc1)CC(C)(C)O2
InChIInChI=1S/C26H26N2O5S2/c1-26(2)15-21(20-13-18(32-3)9-12-23(20)33-26)27-35(30,31)19-10-11-22-24(14-19)34-25(29)28(22)16-17-7-5-4-6-8-17/h4-14,21,27H,15-16H2,1-3H3/t21-/m0/s1
InChIKeyGOAPMOWHUNPPDM-NRFANRHFSA-N
XLogP4.70
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.64
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-N-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-oxo-1,3-benzothiazole-6-sulfonamide?
The IUPAC name of 3-benzyl-N-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-oxo-1,3-benzothiazole-6-sulfonamide (CID 100743312) is 3-benzyl-N-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-oxo-1,3-benzothiazole-6-sulfonamide.
What is the SMILES notation for 3-benzyl-N-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-oxo-1,3-benzothiazole-6-sulfonamide?
The canonical SMILES for 3-benzyl-N-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-oxo-1,3-benzothiazole-6-sulfonamide is COc1ccc2c(c1)[C@@H](NS(=O)(=O)c1ccc3c(c1)sc(=O)n3Cc1ccccc1)CC(C)(C)O2.
What is the InChIKey of 3-benzyl-N-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-oxo-1,3-benzothiazole-6-sulfonamide?
The InChIKey is GOAPMOWHUNPPDM-NRFANRHFSA-N. The full InChI is InChI=1S/C26H26N2O5S2/c1-26(2)15-21(20-13-18(32-3)9-12-23(20)33-26)27-35(30,31)19-10-11-22-24(14-19)34-25(29)28(22)16-17-7-5-4-6-8-17/h4-14,21,27H,15-16H2,1-3H3/t21-/m0/s1.
What are the key properties of 3-benzyl-N-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-oxo-1,3-benzothiazole-6-sulfonamide?
3-benzyl-N-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-oxo-1,3-benzothiazole-6-sulfonamide has a molecular weight of 510.64 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-N-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-oxo-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 100743312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).