N-[[1-(3-aminophenyl)sulfonylpiperidin-2-yl]methyl]adamantane-1-carboxamide

C23H33N3O3S — CID 70266978

IUPACN-[[1-(3-aminophenyl)sulfonylpiperidin-2-yl]methyl]adamantane-1-carboxamide
SMILESNc1cccc(S(=O)(=O)N2CCCCC2CNC(=O)C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C23H33N3O3S/c24-19-4-3-6-21(11-19)30(28,29)26-7-2-1-5-20(26)15-25-22(27)23-12-16-8-17(13-23)10-18(9-16)14-23/h3-4,6,11,16-18,20H,1-2,5,7-10,12-15,24H2,(H,25,27)
InChIKeyBRRCQDHTCXPIPQ-UHFFFAOYSA-N
MW431.60 g/mol
LogP3.14
Rot. Bonds5

About N-[[1-(3-aminophenyl)sulfonylpiperidin-2-yl]methyl]adamantane-1-carboxamide

N-[[1-(3-aminophenyl)sulfonylpiperidin-2-yl]methyl]adamantane-1-carboxamide (PubChem CID 70266978) has the molecular formula C23H33N3O3S and a molecular weight of 431.60 g/mol. Its IUPAC name is N-[[1-(3-aminophenyl)sulfonylpiperidin-2-yl]methyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[[1-(3-aminophenyl)sulfonylpiperidin-2-yl]methyl]adamantane-1-carboxamide
PubChem CID70266978
Molecular FormulaC23H33N3O3S
Molecular Weight431.60 g/mol
Exact Mass431.22
IUPAC NameN-[[1-(3-aminophenyl)sulfonylpiperidin-2-yl]methyl]adamantane-1-carboxamide
SMILESNc1cccc(S(=O)(=O)N2CCCCC2CNC(=O)C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C23H33N3O3S/c24-19-4-3-6-21(11-19)30(28,29)26-7-2-1-5-20(26)15-25-22(27)23-12-16-8-17(13-23)10-18(9-16)14-23/h3-4,6,11,16-18,20H,1-2,5,7-10,12-15,24H2,(H,25,27)
InChIKeyBRRCQDHTCXPIPQ-UHFFFAOYSA-N
XLogP3.14
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.60
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-(3-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]adamantane-1-carboxamide
CID 69081431
N-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]adamantane-1-carboxamide
CID 42634675
N-[[1-(3-chloro-2-methylphenyl)sulfonylpiperidin-2-yl]methyl]adamantane-1-carboxamide
CID 91398152
N-[[1-(2,4-dimethoxyphenyl)sulfonylpiperidin-2-yl]methyl]adamantane-1-carboxamide
CID 69082954
N-[[1-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]piperidin-2-yl]methyl]adamantane-1-carboxamide
CID 69080854
3-amino-N-[[1-(3-chlorophenyl)sulfonylpiperidin-2-yl]methyl]propanamide;hydrochloride
CID 120584700
3-amino-N-[[1-(benzenesulfonyl)piperidin-2-yl]methyl]propanamide
CID 120584763
N-[2-[1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]ethyl]adamantane-1-carboxamide
CID 69082790
N-[[1-(3-methylphenyl)sulfonylpiperidin-2-yl]methyl]ethanamine
CID 63879819
N-[[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]methyl]adamantane-1-carboxamide
CID 42634341
2-[1-(3-chlorophenyl)sulfonylpiperidin-2-yl]acetamide
CID 70264662
3-amino-N-[(1-naphthalen-2-ylsulfonylpiperidin-2-yl)methyl]propanamide;hydrochloride
CID 120584760

Frequently Asked Questions

What is the IUPAC name of N-[[1-(3-aminophenyl)sulfonylpiperidin-2-yl]methyl]adamantane-1-carboxamide?
The IUPAC name of N-[[1-(3-aminophenyl)sulfonylpiperidin-2-yl]methyl]adamantane-1-carboxamide (CID 70266978) is N-[[1-(3-aminophenyl)sulfonylpiperidin-2-yl]methyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[[1-(3-aminophenyl)sulfonylpiperidin-2-yl]methyl]adamantane-1-carboxamide?
The canonical SMILES for N-[[1-(3-aminophenyl)sulfonylpiperidin-2-yl]methyl]adamantane-1-carboxamide is Nc1cccc(S(=O)(=O)N2CCCCC2CNC(=O)C23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of N-[[1-(3-aminophenyl)sulfonylpiperidin-2-yl]methyl]adamantane-1-carboxamide?
The InChIKey is BRRCQDHTCXPIPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O3S/c24-19-4-3-6-21(11-19)30(28,29)26-7-2-1-5-20(26)15-25-22(27)23-12-16-8-17(13-23)10-18(9-16)14-23/h3-4,6,11,16-18,20H,1-2,5,7-10,12-15,24H2,(H,25,27).
What are the key properties of N-[[1-(3-aminophenyl)sulfonylpiperidin-2-yl]methyl]adamantane-1-carboxamide?
N-[[1-(3-aminophenyl)sulfonylpiperidin-2-yl]methyl]adamantane-1-carboxamide has a molecular weight of 431.60 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3-aminophenyl)sulfonylpiperidin-2-yl]methyl]adamantane-1-carboxamide is sourced from PubChem (CID 70266978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).