N-[2,6-dimethyl-1-[4-[4-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]phenyl]sulfonylpiperidin-4-yl]prop-2-enamide

C27H38N4O5S — CID 89237010

IUPACN-[2,6-dimethyl-1-[4-[4-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]phenyl]sulfonylpiperidin-4-yl]prop-2-enamide
SMILESC=CC(=O)NC1CC(C)N(S(=O)(=O)c2ccc(C(=O)N3CCC(C(=O)N4CCCC4)CC3)cc2)C(C)C1
InChIInChI=1S/C27H38N4O5S/c1-4-25(32)28-23-17-19(2)31(20(3)18-23)37(35,36)24-9-7-21(8-10-24)26(33)30-15-11-22(12-16-30)27(34)29-13-5-6-14-29/h4,7-10,19-20,22-23H,1,5-6,11-18H2,2-3H3,(H,28,32)
InChIKeyGNGOMEWQSDTXOA-UHFFFAOYSA-N
MW530.69 g/mol
LogP2.39
Rot. Bonds6

About N-[2,6-dimethyl-1-[4-[4-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]phenyl]sulfonylpiperidin-4-yl]prop-2-enamide

N-[2,6-dimethyl-1-[4-[4-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]phenyl]sulfonylpiperidin-4-yl]prop-2-enamide (PubChem CID 89237010) has the molecular formula C27H38N4O5S and a molecular weight of 530.69 g/mol. Its IUPAC name is N-[2,6-dimethyl-1-[4-[4-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]phenyl]sulfonylpiperidin-4-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[2,6-dimethyl-1-[4-[4-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]phenyl]sulfonylpiperidin-4-yl]prop-2-enamide
PubChem CID89237010
Molecular FormulaC27H38N4O5S
Molecular Weight530.69 g/mol
Exact Mass530.26
IUPAC NameN-[2,6-dimethyl-1-[4-[4-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]phenyl]sulfonylpiperidin-4-yl]prop-2-enamide
SMILESC=CC(=O)NC1CC(C)N(S(=O)(=O)c2ccc(C(=O)N3CCC(C(=O)N4CCCC4)CC3)cc2)C(C)C1
InChIInChI=1S/C27H38N4O5S/c1-4-25(32)28-23-17-19(2)31(20(3)18-23)37(35,36)24-9-7-21(8-10-24)26(33)30-15-11-22(12-16-30)27(34)29-13-5-6-14-29/h4,7-10,19-20,22-23H,1,5-6,11-18H2,2-3H3,(H,28,32)
InChIKeyGNGOMEWQSDTXOA-UHFFFAOYSA-N
XLogP2.39
TPSA107.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.69
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2,2,5,5-tetramethyl-1-[4-[4-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]phenyl]sulfonylpyrrolidin-3-yl]prop-2-enamide
CID 89237160
N-benzyl-4-[2,6-dimethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
CID 89237355
N-[4-[2,6-dimethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]-N-methylcyclopropanecarboxamide
CID 89238281
N-[1-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]sulfonyl-2-methylpiperidin-4-yl]prop-2-enamide
CID 89237304
4-[2,6-dimethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonyl-N-methyl-N-(2-phenylethyl)benzamide
CID 89237221
N-(3,4-dihydro-2H-chromen-6-ylmethyl)-4-[2,6-dimethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
CID 89238995
N-[4-(2,6-dimethylpiperidin-1-yl)sulfonylphenyl]prop-2-enamide
CID 166406251
cyclopropyl-[4-(4-methylsulfonylbenzoyl)-1,4-diazepan-1-yl]methanone
CID 110806526
methyl 4-[4-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]benzoate
CID 36801576
[1-[4-(difluoromethylsulfonyl)benzoyl]piperidin-4-yl]-piperidin-1-ylmethanone
CID 112767085
N-cyclohexyl-N-methyl-4-[4-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]benzenesulfonamide
CID 55468843
N-[4-methyl-1-[4-(piperidine-1-carbonyl)phenyl]sulfonylpiperidin-4-yl]prop-2-enamide
CID 89238146

Frequently Asked Questions

What is the IUPAC name of N-[2,6-dimethyl-1-[4-[4-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]phenyl]sulfonylpiperidin-4-yl]prop-2-enamide?
The IUPAC name of N-[2,6-dimethyl-1-[4-[4-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]phenyl]sulfonylpiperidin-4-yl]prop-2-enamide (CID 89237010) is N-[2,6-dimethyl-1-[4-[4-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]phenyl]sulfonylpiperidin-4-yl]prop-2-enamide.
What is the SMILES notation for N-[2,6-dimethyl-1-[4-[4-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]phenyl]sulfonylpiperidin-4-yl]prop-2-enamide?
The canonical SMILES for N-[2,6-dimethyl-1-[4-[4-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]phenyl]sulfonylpiperidin-4-yl]prop-2-enamide is C=CC(=O)NC1CC(C)N(S(=O)(=O)c2ccc(C(=O)N3CCC(C(=O)N4CCCC4)CC3)cc2)C(C)C1.
What is the InChIKey of N-[2,6-dimethyl-1-[4-[4-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]phenyl]sulfonylpiperidin-4-yl]prop-2-enamide?
The InChIKey is GNGOMEWQSDTXOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N4O5S/c1-4-25(32)28-23-17-19(2)31(20(3)18-23)37(35,36)24-9-7-21(8-10-24)26(33)30-15-11-22(12-16-30)27(34)29-13-5-6-14-29/h4,7-10,19-20,22-23H,1,5-6,11-18H2,2-3H3,(H,28,32).
What are the key properties of N-[2,6-dimethyl-1-[4-[4-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]phenyl]sulfonylpiperidin-4-yl]prop-2-enamide?
N-[2,6-dimethyl-1-[4-[4-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]phenyl]sulfonylpiperidin-4-yl]prop-2-enamide has a molecular weight of 530.69 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,6-dimethyl-1-[4-[4-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]phenyl]sulfonylpiperidin-4-yl]prop-2-enamide is sourced from PubChem (CID 89237010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).