N-[(4R)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide

C22H26N2O5S2 — CID 100738359

IUPACN-[(4R)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide
SMILESCCCn1c(=O)sc2cc(S(=O)(=O)N[C@@H]3CC(C)(C)Oc4cc(OC)ccc43)ccc21
InChIInChI=1S/C22H26N2O5S2/c1-5-10-24-18-9-7-15(12-20(18)30-21(24)25)31(26,27)23-17-13-22(2,3)29-19-11-14(28-4)6-8-16(17)19/h6-9,11-12,17,23H,5,10,13H2,1-4H3/t17-/m1/s1
InChIKeyDNTHTIRJTMDLKS-QGZVFWFLSA-N
MW462.59 g/mol
LogP4.06
Rot. Bonds6

About N-[(4R)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide

N-[(4R)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide (PubChem CID 100738359) has the molecular formula C22H26N2O5S2 and a molecular weight of 462.59 g/mol. Its IUPAC name is N-[(4R)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

Compound NameN-[(4R)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide
PubChem CID100738359
Molecular FormulaC22H26N2O5S2
Molecular Weight462.59 g/mol
Exact Mass462.13
IUPAC NameN-[(4R)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide
SMILESCCCn1c(=O)sc2cc(S(=O)(=O)N[C@@H]3CC(C)(C)Oc4cc(OC)ccc43)ccc21
InChIInChI=1S/C22H26N2O5S2/c1-5-10-24-18-9-7-15(12-20(18)30-21(24)25)31(26,27)23-17-13-22(2,3)29-19-11-14(28-4)6-8-16(17)19/h6-9,11-12,17,23H,5,10,13H2,1-4H3/t17-/m1/s1
InChIKeyDNTHTIRJTMDLKS-QGZVFWFLSA-N
XLogP4.06
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.59
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[(4R)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide with MolForge

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Launch Full Analysis

Related Compounds

3-ethyl-N-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 133230821
3-benzyl-N-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100743312
N-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100720962
3-methyl-2-oxo-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)-1,3-benzothiazole-6-sulfonamide
CID 133234611
methyl 5-[(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)sulfamoyl]-2-methylbenzoate
CID 133202226
6-methoxy-N-(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)naphthalene-2-sulfonamide
CID 133161889
N-[5-[[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]sulfamoyl]-2-methylsulfanylphenyl]acetamide
CID 100590709
2-oxo-3-propan-2-yl-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)-1,3-benzothiazole-6-sulfonamide
CID 133207586
N-(2-ethylsulfonylethyl)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-amine
CID 57258878
N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
CID 100727751
N-(3-methoxyphenyl)-1-[(2-oxo-3-propyl-1,3-benzothiazol-6-yl)sulfonyl]piperidine-4-carboxamide
CID 53106319
N-[(2S)-1-(4-methylphenoxy)propan-2-yl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide
CID 100738138

Frequently Asked Questions

What is the IUPAC name of N-[(4R)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide?
The IUPAC name of N-[(4R)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide (CID 100738359) is N-[(4R)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide.
What is the SMILES notation for N-[(4R)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide?
The canonical SMILES for N-[(4R)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide is CCCn1c(=O)sc2cc(S(=O)(=O)N[C@@H]3CC(C)(C)Oc4cc(OC)ccc43)ccc21.
What is the InChIKey of N-[(4R)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide?
The InChIKey is DNTHTIRJTMDLKS-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H26N2O5S2/c1-5-10-24-18-9-7-15(12-20(18)30-21(24)25)31(26,27)23-17-13-22(2,3)29-19-11-14(28-4)6-8-16(17)19/h6-9,11-12,17,23H,5,10,13H2,1-4H3/t17-/m1/s1.
What are the key properties of N-[(4R)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide?
N-[(4R)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide has a molecular weight of 462.59 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 100738359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).