1-acetyl-N-[5-[4-(4-ethynylphenyl)piperidine-1-carbonyl]-2-methylphenyl]pyrrolidine-3-sulfinamide;2,2-dimethylpentane

C34H47N3O3S — CID 143698878

IUPAC1-acetyl-N-[5-[4-(4-ethynylphenyl)piperidine-1-carbonyl]-2-methylphenyl]pyrrolidine-3-sulfinamide;2,2-dimethylpentane
SMILESC#Cc1ccc(C2CCN(C(=O)c3ccc(C)c(NS(=O)C4CCN(C(C)=O)C4)c3)CC2)cc1.CCCC(C)(C)C
InChIInChI=1S/C27H31N3O3S.C7H16/c1-4-21-6-9-22(10-7-21)23-11-14-29(15-12-23)27(32)24-8-5-19(2)26(17-24)28-34(33)25-13-16-30(18-25)20(3)31;1-5-6-7(2,3)4/h1,5-10,17,23,25,28H,11-16,18H2,2-3H3;5-6H2,1-4H3
InChIKeyUTKFKKYGLHYDRX-UHFFFAOYSA-N
MW577.84 g/mol
LogP6.53
Rot. Bonds6

About 1-acetyl-N-[5-[4-(4-ethynylphenyl)piperidine-1-carbonyl]-2-methylphenyl]pyrrolidine-3-sulfinamide;2,2-dimethylpentane

1-acetyl-N-[5-[4-(4-ethynylphenyl)piperidine-1-carbonyl]-2-methylphenyl]pyrrolidine-3-sulfinamide;2,2-dimethylpentane (PubChem CID 143698878) has the molecular formula C34H47N3O3S and a molecular weight of 577.84 g/mol. Its IUPAC name is 1-acetyl-N-[5-[4-(4-ethynylphenyl)piperidine-1-carbonyl]-2-methylphenyl]pyrrolidine-3-sulfinamide;2,2-dimethylpentane.

Molecular Properties

Compound Name1-acetyl-N-[5-[4-(4-ethynylphenyl)piperidine-1-carbonyl]-2-methylphenyl]pyrrolidine-3-sulfinamide;2,2-dimethylpentane
PubChem CID143698878
Molecular FormulaC34H47N3O3S
Molecular Weight577.84 g/mol
Exact Mass577.33
IUPAC Name1-acetyl-N-[5-[4-(4-ethynylphenyl)piperidine-1-carbonyl]-2-methylphenyl]pyrrolidine-3-sulfinamide;2,2-dimethylpentane
SMILESC#Cc1ccc(C2CCN(C(=O)c3ccc(C)c(NS(=O)C4CCN(C(C)=O)C4)c3)CC2)cc1.CCCC(C)(C)C
InChIInChI=1S/C27H31N3O3S.C7H16/c1-4-21-6-9-22(10-7-21)23-11-14-29(15-12-23)27(32)24-8-5-19(2)26(17-24)28-34(33)25-13-16-30(18-25)20(3)31;1-5-6-7(2,3)4/h1,5-10,17,23,25,28H,11-16,18H2,2-3H3;5-6H2,1-4H3
InChIKeyUTKFKKYGLHYDRX-UHFFFAOYSA-N
XLogP6.53
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.84
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-3-(2,2-dimethylpropyl)urea
CID 25128972
1-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-3-prop-2-ynylurea
CID 25133081
2-[[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoylamino]acetic acid
CID 68950872
1-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-3-(1-propylpiperidin-4-yl)urea
CID 25129333
1-[2-[5-[4-(4-ethynylphenyl)piperidine-1-carbonyl]-2-methylphenyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]ethanone
CID 89089944
N-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]cyclopentanecarboxamide
CID 25107001
1-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-ethylphenyl]-3-(oxetan-3-yl)urea;1-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-3-(oxetan-3-yl)urea
CID 69168935
1-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-3-(6-oxopiperidin-3-yl)urea
CID 76593362
2-[[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoylamino]-3-methylbutanamide
CID 91449961
(2R)-3-[[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 68955621
N-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-4-methoxycyclohexane-1-carboxamide
CID 25107185
N-[2-methyl-5-[4-(4-methylsulfonylphenyl)piperidine-1-carbonyl]phenyl]methanesulfonamide
CID 25153153

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N-[5-[4-(4-ethynylphenyl)piperidine-1-carbonyl]-2-methylphenyl]pyrrolidine-3-sulfinamide;2,2-dimethylpentane?
The IUPAC name of 1-acetyl-N-[5-[4-(4-ethynylphenyl)piperidine-1-carbonyl]-2-methylphenyl]pyrrolidine-3-sulfinamide;2,2-dimethylpentane (CID 143698878) is 1-acetyl-N-[5-[4-(4-ethynylphenyl)piperidine-1-carbonyl]-2-methylphenyl]pyrrolidine-3-sulfinamide;2,2-dimethylpentane.
What is the SMILES notation for 1-acetyl-N-[5-[4-(4-ethynylphenyl)piperidine-1-carbonyl]-2-methylphenyl]pyrrolidine-3-sulfinamide;2,2-dimethylpentane?
The canonical SMILES for 1-acetyl-N-[5-[4-(4-ethynylphenyl)piperidine-1-carbonyl]-2-methylphenyl]pyrrolidine-3-sulfinamide;2,2-dimethylpentane is C#Cc1ccc(C2CCN(C(=O)c3ccc(C)c(NS(=O)C4CCN(C(C)=O)C4)c3)CC2)cc1.CCCC(C)(C)C.
What is the InChIKey of 1-acetyl-N-[5-[4-(4-ethynylphenyl)piperidine-1-carbonyl]-2-methylphenyl]pyrrolidine-3-sulfinamide;2,2-dimethylpentane?
The InChIKey is UTKFKKYGLHYDRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O3S.C7H16/c1-4-21-6-9-22(10-7-21)23-11-14-29(15-12-23)27(32)24-8-5-19(2)26(17-24)28-34(33)25-13-16-30(18-25)20(3)31;1-5-6-7(2,3)4/h1,5-10,17,23,25,28H,11-16,18H2,2-3H3;5-6H2,1-4H3.
What are the key properties of 1-acetyl-N-[5-[4-(4-ethynylphenyl)piperidine-1-carbonyl]-2-methylphenyl]pyrrolidine-3-sulfinamide;2,2-dimethylpentane?
1-acetyl-N-[5-[4-(4-ethynylphenyl)piperidine-1-carbonyl]-2-methylphenyl]pyrrolidine-3-sulfinamide;2,2-dimethylpentane has a molecular weight of 577.84 g/mol, XLogP of 6.53, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-N-[5-[4-(4-ethynylphenyl)piperidine-1-carbonyl]-2-methylphenyl]pyrrolidine-3-sulfinamide;2,2-dimethylpentane is sourced from PubChem (CID 143698878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).