4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)benzamide

C31H37N3O4S — CID 133209996

IUPAC4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)benzamide
SMILESCCC1(CC)CC(NC(=O)c2ccc(CN3CCN(S(=O)(=O)c4ccccc4)CC3)cc2)c2ccccc2O1
InChIInChI=1S/C31H37N3O4S/c1-3-31(4-2)22-28(27-12-8-9-13-29(27)38-31)32-30(35)25-16-14-24(15-17-25)23-33-18-20-34(21-19-33)39(36,37)26-10-6-5-7-11-26/h5-17,28H,3-4,18-23H2,1-2H3,(H,32,35)
InChIKeyKAWPLDQSKMBTAG-UHFFFAOYSA-N
MW547.72 g/mol
LogP5.01
Rot. Bonds8

About 4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)benzamide

4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)benzamide (PubChem CID 133209996) has the molecular formula C31H37N3O4S and a molecular weight of 547.72 g/mol. Its IUPAC name is 4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)benzamide.

Molecular Properties

Compound Name4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)benzamide
PubChem CID133209996
Molecular FormulaC31H37N3O4S
Molecular Weight547.72 g/mol
Exact Mass547.25
IUPAC Name4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)benzamide
SMILESCCC1(CC)CC(NC(=O)c2ccc(CN3CCN(S(=O)(=O)c4ccccc4)CC3)cc2)c2ccccc2O1
InChIInChI=1S/C31H37N3O4S/c1-3-31(4-2)22-28(27-12-8-9-13-29(27)38-31)32-30(35)25-16-14-24(15-17-25)23-33-18-20-34(21-19-33)39(36,37)26-10-6-5-7-11-26/h5-17,28H,3-4,18-23H2,1-2H3,(H,32,35)
InChIKeyKAWPLDQSKMBTAG-UHFFFAOYSA-N
XLogP5.01
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.72
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(azepan-1-ylmethyl)-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)benzamide
CID 133161396
N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-4-[(4-methylpiperidin-1-yl)methyl]benzamide
CID 133235478
3-(azepan-1-ylsulfonyl)-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)benzamide
CID 133187817
4-chloro-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-3-piperidin-1-ylsulfonylbenzamide
CID 100518184
1-[(4-chlorophenyl)methyl]-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)piperidine-4-carboxamide
CID 133187450
N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-3-(dimethylsulfamoyl)benzamide
CID 100624225
4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-propan-2-ylbenzamide
CID 43918409
4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-[(2S)-3-methylbutan-2-yl]benzamide
CID 100565556
N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-4-[(4-methylphenyl)sulfanylmethyl]benzamide
CID 100761272
N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-4-(2-oxopyrrolidin-1-yl)benzamide
CID 100665145
4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(2,4-dimethylpentan-3-yl)benzamide
CID 43921349
4-(benzenesulfonamido)-2-chloro-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]benzamide
CID 100581872

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)benzamide?
The IUPAC name of 4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)benzamide (CID 133209996) is 4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)benzamide.
What is the SMILES notation for 4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)benzamide?
The canonical SMILES for 4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)benzamide is CCC1(CC)CC(NC(=O)c2ccc(CN3CCN(S(=O)(=O)c4ccccc4)CC3)cc2)c2ccccc2O1.
What is the InChIKey of 4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)benzamide?
The InChIKey is KAWPLDQSKMBTAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O4S/c1-3-31(4-2)22-28(27-12-8-9-13-29(27)38-31)32-30(35)25-16-14-24(15-17-25)23-33-18-20-34(21-19-33)39(36,37)26-10-6-5-7-11-26/h5-17,28H,3-4,18-23H2,1-2H3,(H,32,35).
What are the key properties of 4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)benzamide?
4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)benzamide has a molecular weight of 547.72 g/mol, XLogP of 5.01, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)benzamide is sourced from PubChem (CID 133209996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).