N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide

C23H28N2O4S2 — CID 100727751

IUPACN-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
SMILESCCC1(CC)C[C@@H](NS(=O)(=O)c2ccc3c(c2)sc(=O)n3C(C)C)c2ccccc2O1
InChIInChI=1S/C23H28N2O4S2/c1-5-23(6-2)14-18(17-9-7-8-10-20(17)29-23)24-31(27,28)16-11-12-19-21(13-16)30-22(26)25(19)15(3)4/h7-13,15,18,24H,5-6,14H2,1-4H3/t18-/m1/s1
InChIKeyQVMXLQRTVLPJCD-GOSISDBHSA-N
MW460.62 g/mol
LogP5.00
Rot. Bonds6

About N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide

N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide (PubChem CID 100727751) has the molecular formula C23H28N2O4S2 and a molecular weight of 460.62 g/mol. Its IUPAC name is N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

Compound NameN-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
PubChem CID100727751
Molecular FormulaC23H28N2O4S2
Molecular Weight460.62 g/mol
Exact Mass460.15
IUPAC NameN-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
SMILESCCC1(CC)C[C@@H](NS(=O)(=O)c2ccc3c(c2)sc(=O)n3C(C)C)c2ccccc2O1
InChIInChI=1S/C23H28N2O4S2/c1-5-23(6-2)14-18(17-9-7-8-10-20(17)29-23)24-31(27,28)16-11-12-19-21(13-16)30-22(26)25(19)15(3)4/h7-13,15,18,24H,5-6,14H2,1-4H3/t18-/m1/s1
InChIKeyQVMXLQRTVLPJCD-GOSISDBHSA-N
XLogP5.00
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.62
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide with MolForge

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Launch Full Analysis

Related Compounds

2-oxo-3-propan-2-yl-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)-1,3-benzothiazole-6-sulfonamide
CID 133207586
2-oxo-3-propan-2-yl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-benzothiazole-6-sulfonamide
CID 100731713
N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-4-fluoro-3-methylbenzenesulfonamide
CID 133189812
N-[5-[(2,2-diethyl-3,4-dihydrochromen-4-yl)sulfamoyl]-2-methylsulfanylphenyl]acetamide
CID 133187537
N-[3-(N-methylanilino)propyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
CID 100733501
2-oxo-N-(1-phenylpropyl)-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
CID 133207567
5-[(2,2-diethyl-3,4-dihydrochromen-4-yl)sulfamoyl]-N-ethyl-2-methoxybenzamide
CID 133166349
2-oxo-N-(3-phenylpropyl)-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
CID 100730787
3-methyl-2-oxo-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)-1,3-benzothiazole-6-sulfonamide
CID 133234611
3-ethyl-N-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 133230821
N-(2,6-dimethylphenyl)-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
CID 100728183
N-(2-bromophenyl)-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
CID 100728487

Frequently Asked Questions

What is the IUPAC name of N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide?
The IUPAC name of N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide (CID 100727751) is N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide.
What is the SMILES notation for N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide?
The canonical SMILES for N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide is CCC1(CC)C[C@@H](NS(=O)(=O)c2ccc3c(c2)sc(=O)n3C(C)C)c2ccccc2O1.
What is the InChIKey of N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide?
The InChIKey is QVMXLQRTVLPJCD-GOSISDBHSA-N. The full InChI is InChI=1S/C23H28N2O4S2/c1-5-23(6-2)14-18(17-9-7-8-10-20(17)29-23)24-31(27,28)16-11-12-19-21(13-16)30-22(26)25(19)15(3)4/h7-13,15,18,24H,5-6,14H2,1-4H3/t18-/m1/s1.
What are the key properties of N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide?
N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide has a molecular weight of 460.62 g/mol, XLogP of 5.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 100727751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).