N-methyl-4-[1-[2-[[3-(4-propan-2-ylphenyl)phenyl]sulfonylamino]acetyl]piperidin-4-yl]butanamide

C27H37N3O4S — CID 145469065

IUPACN-methyl-4-[1-[2-[[3-(4-propan-2-ylphenyl)phenyl]sulfonylamino]acetyl]piperidin-4-yl]butanamide
SMILESCNC(=O)CCCC1CCN(C(=O)CNS(=O)(=O)c2cccc(-c3ccc(C(C)C)cc3)c2)CC1
InChIInChI=1S/C27H37N3O4S/c1-20(2)22-10-12-23(13-11-22)24-7-5-8-25(18-24)35(33,34)29-19-27(32)30-16-14-21(15-17-30)6-4-9-26(31)28-3/h5,7-8,10-13,18,20-21,29H,4,6,9,14-17,19H2,1-3H3,(H,28,31)
InChIKeyXICXIDSXHRKTOU-UHFFFAOYSA-N
MW499.68 g/mol
LogP3.91
Rot. Bonds10

About N-methyl-4-[1-[2-[[3-(4-propan-2-ylphenyl)phenyl]sulfonylamino]acetyl]piperidin-4-yl]butanamide

N-methyl-4-[1-[2-[[3-(4-propan-2-ylphenyl)phenyl]sulfonylamino]acetyl]piperidin-4-yl]butanamide (PubChem CID 145469065) has the molecular formula C27H37N3O4S and a molecular weight of 499.68 g/mol. Its IUPAC name is N-methyl-4-[1-[2-[[3-(4-propan-2-ylphenyl)phenyl]sulfonylamino]acetyl]piperidin-4-yl]butanamide.

Molecular Properties

Compound NameN-methyl-4-[1-[2-[[3-(4-propan-2-ylphenyl)phenyl]sulfonylamino]acetyl]piperidin-4-yl]butanamide
PubChem CID145469065
Molecular FormulaC27H37N3O4S
Molecular Weight499.68 g/mol
Exact Mass499.25
IUPAC NameN-methyl-4-[1-[2-[[3-(4-propan-2-ylphenyl)phenyl]sulfonylamino]acetyl]piperidin-4-yl]butanamide
SMILESCNC(=O)CCCC1CCN(C(=O)CNS(=O)(=O)c2cccc(-c3ccc(C(C)C)cc3)c2)CC1
InChIInChI=1S/C27H37N3O4S/c1-20(2)22-10-12-23(13-11-22)24-7-5-8-25(18-24)35(33,34)29-19-27(32)30-16-14-21(15-17-30)6-4-9-26(31)28-3/h5,7-8,10-13,18,20-21,29H,4,6,9,14-17,19H2,1-3H3,(H,28,31)
InChIKeyXICXIDSXHRKTOU-UHFFFAOYSA-N
XLogP3.91
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.68
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2,4-dimethoxyphenyl)-N-[2-[4-[(E)-4-(methylamino)hept-4-enyl]piperidin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 144516477
N-methyl-2-[1-[2-[(3-methylphenyl)sulfonylamino]acetyl]piperidin-4-yl]sulfonylacetamide
CID 90592591
N-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]-4-propan-2-ylbenzenesulfonamide
CID 112991865
N-[2-(4-cyclopropylidenepiperidin-1-yl)-2-oxoethyl]-3-methylbenzenesulfonamide
CID 121186921
N-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-4-propan-2-ylbenzenesulfonamide
CID 112994209
2-[1-[2-[(2,6-dichlorophenyl)sulfonylamino]acetyl]piperidin-4-yl]sulfonyl-N-methylacetamide
CID 90592587
N-[2-[3-(benzenesulfonyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methylbenzenesulfonamide
CID 90586620
N-[2-[(3R)-3-aminopyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 119413147
N-[2-[4-(methylaminomethyl)piperidin-1-yl]-2-oxoethyl]-1,3-dihydro-2-benzofuran-5-sulfonamide
CID 119543527
3-methyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 110371205
N-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3,4-dichlorobenzenesulfonamide
CID 112991971
N-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-4-bromobenzenesulfonamide
CID 126148662

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[1-[2-[[3-(4-propan-2-ylphenyl)phenyl]sulfonylamino]acetyl]piperidin-4-yl]butanamide?
The IUPAC name of N-methyl-4-[1-[2-[[3-(4-propan-2-ylphenyl)phenyl]sulfonylamino]acetyl]piperidin-4-yl]butanamide (CID 145469065) is N-methyl-4-[1-[2-[[3-(4-propan-2-ylphenyl)phenyl]sulfonylamino]acetyl]piperidin-4-yl]butanamide.
What is the SMILES notation for N-methyl-4-[1-[2-[[3-(4-propan-2-ylphenyl)phenyl]sulfonylamino]acetyl]piperidin-4-yl]butanamide?
The canonical SMILES for N-methyl-4-[1-[2-[[3-(4-propan-2-ylphenyl)phenyl]sulfonylamino]acetyl]piperidin-4-yl]butanamide is CNC(=O)CCCC1CCN(C(=O)CNS(=O)(=O)c2cccc(-c3ccc(C(C)C)cc3)c2)CC1.
What is the InChIKey of N-methyl-4-[1-[2-[[3-(4-propan-2-ylphenyl)phenyl]sulfonylamino]acetyl]piperidin-4-yl]butanamide?
The InChIKey is XICXIDSXHRKTOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O4S/c1-20(2)22-10-12-23(13-11-22)24-7-5-8-25(18-24)35(33,34)29-19-27(32)30-16-14-21(15-17-30)6-4-9-26(31)28-3/h5,7-8,10-13,18,20-21,29H,4,6,9,14-17,19H2,1-3H3,(H,28,31).
What are the key properties of N-methyl-4-[1-[2-[[3-(4-propan-2-ylphenyl)phenyl]sulfonylamino]acetyl]piperidin-4-yl]butanamide?
N-methyl-4-[1-[2-[[3-(4-propan-2-ylphenyl)phenyl]sulfonylamino]acetyl]piperidin-4-yl]butanamide has a molecular weight of 499.68 g/mol, XLogP of 3.91, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[1-[2-[[3-(4-propan-2-ylphenyl)phenyl]sulfonylamino]acetyl]piperidin-4-yl]butanamide is sourced from PubChem (CID 145469065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).