4-(benzenesulfonamido)-2-chloro-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]benzamide

C26H27ClN2O4S — CID 100581872

IUPAC4-(benzenesulfonamido)-2-chloro-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]benzamide
SMILESCCC1(CC)C[C@@H](NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2Cl)c2ccccc2O1
InChIInChI=1S/C26H27ClN2O4S/c1-3-26(4-2)17-23(21-12-8-9-13-24(21)33-26)28-25(30)20-15-14-18(16-22(20)27)29-34(31,32)19-10-6-5-7-11-19/h5-16,23,29H,3-4,17H2,1-2H3,(H,28,30)/t23-/m1/s1
InChIKeyDJHAAEFBSQIAKZ-HSZRJFAPSA-N
MW499.03 g/mol
LogP5.95
Rot. Bonds7

About 4-(benzenesulfonamido)-2-chloro-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]benzamide

4-(benzenesulfonamido)-2-chloro-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]benzamide (PubChem CID 100581872) has the molecular formula C26H27ClN2O4S and a molecular weight of 499.03 g/mol. Its IUPAC name is 4-(benzenesulfonamido)-2-chloro-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]benzamide.

Molecular Properties

Compound Name4-(benzenesulfonamido)-2-chloro-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]benzamide
PubChem CID100581872
Molecular FormulaC26H27ClN2O4S
Molecular Weight499.03 g/mol
Exact Mass498.14
IUPAC Name4-(benzenesulfonamido)-2-chloro-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]benzamide
SMILESCCC1(CC)C[C@@H](NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2Cl)c2ccccc2O1
InChIInChI=1S/C26H27ClN2O4S/c1-3-26(4-2)17-23(21-12-8-9-13-24(21)33-26)28-25(30)20-15-14-18(16-22(20)27)29-34(31,32)19-10-6-5-7-11-19/h5-16,23,29H,3-4,17H2,1-2H3,(H,28,30)/t23-/m1/s1
InChIKeyDJHAAEFBSQIAKZ-HSZRJFAPSA-N
XLogP5.95
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.03
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-5-(methanesulfonamido)benzamide
CID 100528225
2-chloro-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-4-[methyl(methylsulfonyl)amino]benzamide
CID 133262150
5-bromo-2-chloro-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]benzamide
CID 100537655
N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-4-methyl-3-(phenylsulfamoyl)benzamide
CID 133210025
N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-4-methyl-3-[(4-methylphenyl)sulfamoyl]benzamide
CID 133219484
3-(azepan-1-ylsulfonyl)-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)benzamide
CID 133187817
N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-3-(dimethylsulfamoyl)benzamide
CID 100624225
2-[N-(benzenesulfonyl)-2,3-dichloroanilino]-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)acetamide
CID 133162981
4-chloro-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-3-piperidin-1-ylsulfonylbenzamide
CID 100518184
1-(4-chlorophenyl)-3-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]urea
CID 100690269
4-(benzenesulfonamido)-2-chloro-N-(1-methylpiperidin-4-yl)benzamide
CID 99972488
4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)benzamide
CID 133209996

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonamido)-2-chloro-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]benzamide?
The IUPAC name of 4-(benzenesulfonamido)-2-chloro-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]benzamide (CID 100581872) is 4-(benzenesulfonamido)-2-chloro-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]benzamide.
What is the SMILES notation for 4-(benzenesulfonamido)-2-chloro-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]benzamide?
The canonical SMILES for 4-(benzenesulfonamido)-2-chloro-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]benzamide is CCC1(CC)C[C@@H](NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2Cl)c2ccccc2O1.
What is the InChIKey of 4-(benzenesulfonamido)-2-chloro-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]benzamide?
The InChIKey is DJHAAEFBSQIAKZ-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H27ClN2O4S/c1-3-26(4-2)17-23(21-12-8-9-13-24(21)33-26)28-25(30)20-15-14-18(16-22(20)27)29-34(31,32)19-10-6-5-7-11-19/h5-16,23,29H,3-4,17H2,1-2H3,(H,28,30)/t23-/m1/s1.
What are the key properties of 4-(benzenesulfonamido)-2-chloro-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]benzamide?
4-(benzenesulfonamido)-2-chloro-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]benzamide has a molecular weight of 499.03 g/mol, XLogP of 5.95, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonamido)-2-chloro-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]benzamide is sourced from PubChem (CID 100581872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).