N-(3,4-dihydro-2H-chromen-6-ylmethyl)-4-[2,6-dimethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide

C27H33N3O5S — CID 89238995

IUPACN-(3,4-dihydro-2H-chromen-6-ylmethyl)-4-[2,6-dimethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
SMILESC=CC(=O)NC1CC(C)N(S(=O)(=O)c2ccc(C(=O)NCc3ccc4c(c3)CCCO4)cc2)C(C)C1
InChIInChI=1S/C27H33N3O5S/c1-4-26(31)29-23-14-18(2)30(19(3)15-23)36(33,34)24-10-8-21(9-11-24)27(32)28-17-20-7-12-25-22(16-20)6-5-13-35-25/h4,7-12,16,18-19,23H,1,5-6,13-15,17H2,2-3H3,(H,28,32)(H,29,31)
InChIKeyOUGRZEBFAOUDEH-UHFFFAOYSA-N
MW511.64 g/mol
LogP3.17
Rot. Bonds7

About N-(3,4-dihydro-2H-chromen-6-ylmethyl)-4-[2,6-dimethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide

N-(3,4-dihydro-2H-chromen-6-ylmethyl)-4-[2,6-dimethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide (PubChem CID 89238995) has the molecular formula C27H33N3O5S and a molecular weight of 511.64 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-chromen-6-ylmethyl)-4-[2,6-dimethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-chromen-6-ylmethyl)-4-[2,6-dimethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
PubChem CID89238995
Molecular FormulaC27H33N3O5S
Molecular Weight511.64 g/mol
Exact Mass511.21
IUPAC NameN-(3,4-dihydro-2H-chromen-6-ylmethyl)-4-[2,6-dimethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
SMILESC=CC(=O)NC1CC(C)N(S(=O)(=O)c2ccc(C(=O)NCc3ccc4c(c3)CCCO4)cc2)C(C)C1
InChIInChI=1S/C27H33N3O5S/c1-4-26(31)29-23-14-18(2)30(19(3)15-23)36(33,34)24-10-8-21(9-11-24)27(32)28-17-20-7-12-25-22(16-20)6-5-13-35-25/h4,7-12,16,18-19,23H,1,5-6,13-15,17H2,2-3H3,(H,28,32)(H,29,31)
InChIKeyOUGRZEBFAOUDEH-UHFFFAOYSA-N
XLogP3.17
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.64
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-4-[2,6-dimethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
CID 89237355
N-[(3,4-difluorophenyl)methyl]-4-[2-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
CID 89238513
4-[2,6-dimethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonyl-N-methyl-N-(2-phenylethyl)benzamide
CID 89237221
N-[2,6-dimethyl-1-[4-[4-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]phenyl]sulfonylpiperidin-4-yl]prop-2-enamide
CID 89237010
N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[[5-(prop-2-enoylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]sulfonyl]benzamide
CID 89236945
N-[(3,5-dimethylphenyl)methyl]-4-[2-(hydroxymethyl)-4-(prop-2-enoylamino)pyrrolidin-1-yl]sulfonylbenzamide
CID 89237888
N-[4-[2,6-dimethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]-N-methylcyclopropanecarboxamide
CID 89238281
N-benzyl-4-[3,5-dimethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
CID 89236684
N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
CID 89236665
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-(dimethylamino)benzamide
CID 2738883
N-(3,4-dihydro-2H-chromen-6-ylmethyl)-4-(2,4-dioxoimidazolidin-1-yl)benzamide
CID 72922585
4-bromo-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)benzamide
CID 110787047

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-chromen-6-ylmethyl)-4-[2,6-dimethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide?
The IUPAC name of N-(3,4-dihydro-2H-chromen-6-ylmethyl)-4-[2,6-dimethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide (CID 89238995) is N-(3,4-dihydro-2H-chromen-6-ylmethyl)-4-[2,6-dimethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide.
What is the SMILES notation for N-(3,4-dihydro-2H-chromen-6-ylmethyl)-4-[2,6-dimethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide?
The canonical SMILES for N-(3,4-dihydro-2H-chromen-6-ylmethyl)-4-[2,6-dimethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide is C=CC(=O)NC1CC(C)N(S(=O)(=O)c2ccc(C(=O)NCc3ccc4c(c3)CCCO4)cc2)C(C)C1.
What is the InChIKey of N-(3,4-dihydro-2H-chromen-6-ylmethyl)-4-[2,6-dimethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide?
The InChIKey is OUGRZEBFAOUDEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O5S/c1-4-26(31)29-23-14-18(2)30(19(3)15-23)36(33,34)24-10-8-21(9-11-24)27(32)28-17-20-7-12-25-22(16-20)6-5-13-35-25/h4,7-12,16,18-19,23H,1,5-6,13-15,17H2,2-3H3,(H,28,32)(H,29,31).
What are the key properties of N-(3,4-dihydro-2H-chromen-6-ylmethyl)-4-[2,6-dimethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide?
N-(3,4-dihydro-2H-chromen-6-ylmethyl)-4-[2,6-dimethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide has a molecular weight of 511.64 g/mol, XLogP of 3.17, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-chromen-6-ylmethyl)-4-[2,6-dimethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide is sourced from PubChem (CID 89238995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).