4-chloro-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-3-piperidin-1-ylsulfonylbenzamide

C25H31ClN2O4S — CID 100518184

IUPAC4-chloro-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-3-piperidin-1-ylsulfonylbenzamide
SMILESCCC1(CC)C[C@H](NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)c2ccccc2O1
InChIInChI=1S/C25H31ClN2O4S/c1-3-25(4-2)17-21(19-10-6-7-11-22(19)32-25)27-24(29)18-12-13-20(26)23(16-18)33(30,31)28-14-8-5-9-15-28/h6-7,10-13,16,21H,3-5,8-9,14-15,17H2,1-2H3,(H,27,29)/t21-/m0/s1
InChIKeyMTXNIQLKWRUTGX-NRFANRHFSA-N
MW491.05 g/mol
LogP5.33
Rot. Bonds6

About 4-chloro-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-3-piperidin-1-ylsulfonylbenzamide

4-chloro-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-3-piperidin-1-ylsulfonylbenzamide (PubChem CID 100518184) has the molecular formula C25H31ClN2O4S and a molecular weight of 491.05 g/mol. Its IUPAC name is 4-chloro-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-3-piperidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound Name4-chloro-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-3-piperidin-1-ylsulfonylbenzamide
PubChem CID100518184
Molecular FormulaC25H31ClN2O4S
Molecular Weight491.05 g/mol
Exact Mass490.17
IUPAC Name4-chloro-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-3-piperidin-1-ylsulfonylbenzamide
SMILESCCC1(CC)C[C@H](NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)c2ccccc2O1
InChIInChI=1S/C25H31ClN2O4S/c1-3-25(4-2)17-21(19-10-6-7-11-22(19)32-25)27-24(29)18-12-13-20(26)23(16-18)33(30,31)28-14-8-5-9-15-28/h6-7,10-13,16,21H,3-5,8-9,14-15,17H2,1-2H3,(H,27,29)/t21-/m0/s1
InChIKeyMTXNIQLKWRUTGX-NRFANRHFSA-N
XLogP5.33
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.05
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-chloro-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-3-piperidin-1-ylsulfonylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(azepan-1-ylsulfonyl)-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)benzamide
CID 133187817
4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)benzamide
CID 133209996
N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-4-methyl-3-[(4-methylphenyl)sulfamoyl]benzamide
CID 133219484
2-chloro-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-5-(methanesulfonamido)benzamide
CID 100528225
5-bromo-2-chloro-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]benzamide
CID 100537655
N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-3-(dimethylsulfamoyl)benzamide
CID 100624225
4-chloro-N-cyclohexyl-3-piperidin-1-ylsulfonylbenzamide
CID 1068470
3-(azepan-1-ylsulfonyl)-4-chloro-N-cyclohexylbenzamide
CID 1216844
N-(3,4-dihydro-2H-chromen-4-yl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 17445598
N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-4-[(4-methylpiperidin-1-yl)methyl]benzamide
CID 133235478
N'-benzoyl-4-chloro-3-pyrrolidin-1-ylsulfonylbenzohydrazide
CID 2543514
N-(2,2-diethyl-3,4-dihydrochromen-4-yl)cyclohexanecarboxamide
CID 133256868

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-3-piperidin-1-ylsulfonylbenzamide?
The IUPAC name of 4-chloro-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-3-piperidin-1-ylsulfonylbenzamide (CID 100518184) is 4-chloro-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-3-piperidin-1-ylsulfonylbenzamide.
What is the SMILES notation for 4-chloro-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-3-piperidin-1-ylsulfonylbenzamide?
The canonical SMILES for 4-chloro-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-3-piperidin-1-ylsulfonylbenzamide is CCC1(CC)C[C@H](NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)c2ccccc2O1.
What is the InChIKey of 4-chloro-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-3-piperidin-1-ylsulfonylbenzamide?
The InChIKey is MTXNIQLKWRUTGX-NRFANRHFSA-N. The full InChI is InChI=1S/C25H31ClN2O4S/c1-3-25(4-2)17-21(19-10-6-7-11-22(19)32-25)27-24(29)18-12-13-20(26)23(16-18)33(30,31)28-14-8-5-9-15-28/h6-7,10-13,16,21H,3-5,8-9,14-15,17H2,1-2H3,(H,27,29)/t21-/m0/s1.
What are the key properties of 4-chloro-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-3-piperidin-1-ylsulfonylbenzamide?
4-chloro-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-3-piperidin-1-ylsulfonylbenzamide has a molecular weight of 491.05 g/mol, XLogP of 5.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-3-piperidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 100518184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).