N-[[1-[4-(benzamidomethyl)thiophen-2-yl]sulfonylpyrrolidin-3-yl]methyl]adamantane-1-carboxamide

C28H35N3O4S2 — CID 42635049

IUPACN-[[1-[4-(benzamidomethyl)thiophen-2-yl]sulfonylpyrrolidin-3-yl]methyl]adamantane-1-carboxamide
SMILESO=C(NCc1csc(S(=O)(=O)N2CCC(CNC(=O)C34CC5CC(CC(C5)C3)C4)C2)c1)c1ccccc1
InChIInChI=1S/C28H35N3O4S2/c32-26(24-4-2-1-3-5-24)29-16-23-11-25(36-18-23)37(34,35)31-7-6-19(17-31)15-30-27(33)28-12-20-8-21(13-28)10-22(9-20)14-28/h1-5,11,18-22H,6-10,12-17H2,(H,29,32)(H,30,33)
InChIKeyIKPUHPSRKNTDFI-UHFFFAOYSA-N
MW541.74 g/mol
LogP4.02
Rot. Bonds8

About N-[[1-[4-(benzamidomethyl)thiophen-2-yl]sulfonylpyrrolidin-3-yl]methyl]adamantane-1-carboxamide

N-[[1-[4-(benzamidomethyl)thiophen-2-yl]sulfonylpyrrolidin-3-yl]methyl]adamantane-1-carboxamide (PubChem CID 42635049) has the molecular formula C28H35N3O4S2 and a molecular weight of 541.74 g/mol. Its IUPAC name is N-[[1-[4-(benzamidomethyl)thiophen-2-yl]sulfonylpyrrolidin-3-yl]methyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[[1-[4-(benzamidomethyl)thiophen-2-yl]sulfonylpyrrolidin-3-yl]methyl]adamantane-1-carboxamide
PubChem CID42635049
Molecular FormulaC28H35N3O4S2
Molecular Weight541.74 g/mol
Exact Mass541.21
IUPAC NameN-[[1-[4-(benzamidomethyl)thiophen-2-yl]sulfonylpyrrolidin-3-yl]methyl]adamantane-1-carboxamide
SMILESO=C(NCc1csc(S(=O)(=O)N2CCC(CNC(=O)C34CC5CC(CC(C5)C3)C4)C2)c1)c1ccccc1
InChIInChI=1S/C28H35N3O4S2/c32-26(24-4-2-1-3-5-24)29-16-23-11-25(36-18-23)37(34,35)31-7-6-19(17-31)15-30-27(33)28-12-20-8-21(13-28)10-22(9-20)14-28/h1-5,11,18-22H,6-10,12-17H2,(H,29,32)(H,30,33)
InChIKeyIKPUHPSRKNTDFI-UHFFFAOYSA-N
XLogP4.02
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.74
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]methyl]adamantane-1-carboxamide
CID 42634341
2-[[5-(4-phenylpiperidin-1-yl)sulfonylthiophene-3-carbonyl]amino]acetic acid
CID 171357412
N-[[1-(3-chloro-2-methylphenyl)sulfonylpiperidin-4-yl]methyl]adamantane-1-carboxamide
CID 70266745
N-[(5-oxo-1-phenylpyrrolidin-3-yl)methyl]adamantane-1-carboxamide
CID 16918199
N-[[(3R)-1-[4-(2-methylpropyl)phenyl]sulfonylpiperidin-3-yl]methyl]benzamide
CID 92901348
N-[[(3S)-1-(4-methylthiophen-2-yl)sulfonylpiperidin-3-yl]methyl]furan-2-carboxamide
CID 42355799
N'-[2-[1-(benzenesulfonyl)piperidin-3-yl]acetyl]adamantane-1-carbohydrazide
CID 24959328
[1-(4-aminothiophen-2-yl)sulfonylpiperidin-3-yl]methylurea
CID 61300187
N-[[(3R)-1-(4-tert-butylphenyl)sulfonylpiperidin-3-yl]methyl]benzamide
CID 92901350
N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]adamantane-1-carboxamide
CID 51090941
5-(3-hydroxypyrrolidin-1-yl)sulfonylthiophene-3-carboxylic acid
CID 62943561
N-[[4-(2-phenylpropylcarbamoyl)phenyl]methyl]adamantane-1-carboxamide
CID 46612410

Frequently Asked Questions

What is the IUPAC name of N-[[1-[4-(benzamidomethyl)thiophen-2-yl]sulfonylpyrrolidin-3-yl]methyl]adamantane-1-carboxamide?
The IUPAC name of N-[[1-[4-(benzamidomethyl)thiophen-2-yl]sulfonylpyrrolidin-3-yl]methyl]adamantane-1-carboxamide (CID 42635049) is N-[[1-[4-(benzamidomethyl)thiophen-2-yl]sulfonylpyrrolidin-3-yl]methyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[[1-[4-(benzamidomethyl)thiophen-2-yl]sulfonylpyrrolidin-3-yl]methyl]adamantane-1-carboxamide?
The canonical SMILES for N-[[1-[4-(benzamidomethyl)thiophen-2-yl]sulfonylpyrrolidin-3-yl]methyl]adamantane-1-carboxamide is O=C(NCc1csc(S(=O)(=O)N2CCC(CNC(=O)C34CC5CC(CC(C5)C3)C4)C2)c1)c1ccccc1.
What is the InChIKey of N-[[1-[4-(benzamidomethyl)thiophen-2-yl]sulfonylpyrrolidin-3-yl]methyl]adamantane-1-carboxamide?
The InChIKey is IKPUHPSRKNTDFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O4S2/c32-26(24-4-2-1-3-5-24)29-16-23-11-25(36-18-23)37(34,35)31-7-6-19(17-31)15-30-27(33)28-12-20-8-21(13-28)10-22(9-20)14-28/h1-5,11,18-22H,6-10,12-17H2,(H,29,32)(H,30,33).
What are the key properties of N-[[1-[4-(benzamidomethyl)thiophen-2-yl]sulfonylpyrrolidin-3-yl]methyl]adamantane-1-carboxamide?
N-[[1-[4-(benzamidomethyl)thiophen-2-yl]sulfonylpyrrolidin-3-yl]methyl]adamantane-1-carboxamide has a molecular weight of 541.74 g/mol, XLogP of 4.02, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[4-(benzamidomethyl)thiophen-2-yl]sulfonylpyrrolidin-3-yl]methyl]adamantane-1-carboxamide is sourced from PubChem (CID 42635049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).