N-[(2-amino-2-adamantyl)methyl]-3-[(6-amino-3-pyridinyl)sulfonylamino]-3-(4-fluorophenyl)propanamide

C25H32FN5O3S — CID 167721218

IUPACN-[(2-amino-2-adamantyl)methyl]-3-[(6-amino-3-pyridinyl)sulfonylamino]-3-(4-fluorophenyl)propanamide
SMILESNc1ccc(S(=O)(=O)NC(CC(=O)NCC2(N)C3CC4CC(C3)CC2C4)c2ccc(F)cc2)cn1
InChIInChI=1S/C25H32FN5O3S/c26-20-3-1-17(2-4-20)22(31-35(33,34)21-5-6-23(27)29-13-21)12-24(32)30-14-25(28)18-8-15-7-16(10-18)11-19(25)9-15/h1-6,13,15-16,18-19,22,31H,7-12,14,28H2,(H2,27,29)(H,30,32)
InChIKeyQHQHUIYOHMRHAT-UHFFFAOYSA-N
MW501.63 g/mol
LogP2.48
Rot. Bonds8

About N-[(2-amino-2-adamantyl)methyl]-3-[(6-amino-3-pyridinyl)sulfonylamino]-3-(4-fluorophenyl)propanamide

N-[(2-amino-2-adamantyl)methyl]-3-[(6-amino-3-pyridinyl)sulfonylamino]-3-(4-fluorophenyl)propanamide (PubChem CID 167721218) has the molecular formula C25H32FN5O3S and a molecular weight of 501.63 g/mol. Its IUPAC name is N-[(2-amino-2-adamantyl)methyl]-3-[(6-amino-3-pyridinyl)sulfonylamino]-3-(4-fluorophenyl)propanamide.

Molecular Properties

Compound NameN-[(2-amino-2-adamantyl)methyl]-3-[(6-amino-3-pyridinyl)sulfonylamino]-3-(4-fluorophenyl)propanamide
PubChem CID167721218
Molecular FormulaC25H32FN5O3S
Molecular Weight501.63 g/mol
Exact Mass501.22
IUPAC NameN-[(2-amino-2-adamantyl)methyl]-3-[(6-amino-3-pyridinyl)sulfonylamino]-3-(4-fluorophenyl)propanamide
SMILESNc1ccc(S(=O)(=O)NC(CC(=O)NCC2(N)C3CC4CC(C3)CC2C4)c2ccc(F)cc2)cn1
InChIInChI=1S/C25H32FN5O3S/c26-20-3-1-17(2-4-20)22(31-35(33,34)21-5-6-23(27)29-13-21)12-24(32)30-14-25(28)18-8-15-7-16(10-18)11-19(25)9-15/h1-6,13,15-16,18-19,22,31H,7-12,14,28H2,(H2,27,29)(H,30,32)
InChIKeyQHQHUIYOHMRHAT-UHFFFAOYSA-N
XLogP2.48
TPSA140.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.63
LogP ≤ 52.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1S)-3-[2-(adamantane-1-carbonyl)hydrazinyl]-1-(4-fluorophenyl)-3-oxopropyl]-4-chlorobenzenesulfonamide
CID 98651410
(3S)-N-ethyl-3-(4-fluorophenyl)-3-(methanesulfonamido)propanamide
CID 100782888
6-amino-N-[(1-hydroxycyclohexyl)methyl]pyridine-3-sulfonamide
CID 65102882
6-amino-N-pentan-3-ylpyridine-3-sulfonamide
CID 62148993
N-(2,3-dimethylcyclohexyl)-3-[(4-fluorophenyl)sulfonylamino]-3-(4-methoxyphenyl)propanamide
CID 25041867
4-chloro-N-[(1R)-1-(4-fluorophenyl)-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzenesulfonamide
CID 25351885
ethyl 3-(4-methylphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate
CID 4013982
6-amino-N-(4-hydroxy-3-methylbutan-2-yl)pyridine-3-sulfonamide
CID 113484660
(3S)-3-[(4-fluorophenyl)sulfonylamino]-3-(4-propoxyphenyl)propanoate
CID 7323445
6-amino-N-[(1R)-1-(4-bromophenyl)ethyl]pyridine-3-sulfonamide
CID 107868859
2-[(6-amino-3-pyridinyl)sulfonylamino]-N-tert-butylacetamide
CID 115355870
6-amino-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]pyridine-3-sulfonamide
CID 62148889

Frequently Asked Questions

What is the IUPAC name of N-[(2-amino-2-adamantyl)methyl]-3-[(6-amino-3-pyridinyl)sulfonylamino]-3-(4-fluorophenyl)propanamide?
The IUPAC name of N-[(2-amino-2-adamantyl)methyl]-3-[(6-amino-3-pyridinyl)sulfonylamino]-3-(4-fluorophenyl)propanamide (CID 167721218) is N-[(2-amino-2-adamantyl)methyl]-3-[(6-amino-3-pyridinyl)sulfonylamino]-3-(4-fluorophenyl)propanamide.
What is the SMILES notation for N-[(2-amino-2-adamantyl)methyl]-3-[(6-amino-3-pyridinyl)sulfonylamino]-3-(4-fluorophenyl)propanamide?
The canonical SMILES for N-[(2-amino-2-adamantyl)methyl]-3-[(6-amino-3-pyridinyl)sulfonylamino]-3-(4-fluorophenyl)propanamide is Nc1ccc(S(=O)(=O)NC(CC(=O)NCC2(N)C3CC4CC(C3)CC2C4)c2ccc(F)cc2)cn1.
What is the InChIKey of N-[(2-amino-2-adamantyl)methyl]-3-[(6-amino-3-pyridinyl)sulfonylamino]-3-(4-fluorophenyl)propanamide?
The InChIKey is QHQHUIYOHMRHAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FN5O3S/c26-20-3-1-17(2-4-20)22(31-35(33,34)21-5-6-23(27)29-13-21)12-24(32)30-14-25(28)18-8-15-7-16(10-18)11-19(25)9-15/h1-6,13,15-16,18-19,22,31H,7-12,14,28H2,(H2,27,29)(H,30,32).
What are the key properties of N-[(2-amino-2-adamantyl)methyl]-3-[(6-amino-3-pyridinyl)sulfonylamino]-3-(4-fluorophenyl)propanamide?
N-[(2-amino-2-adamantyl)methyl]-3-[(6-amino-3-pyridinyl)sulfonylamino]-3-(4-fluorophenyl)propanamide has a molecular weight of 501.63 g/mol, XLogP of 2.48, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-amino-2-adamantyl)methyl]-3-[(6-amino-3-pyridinyl)sulfonylamino]-3-(4-fluorophenyl)propanamide is sourced from PubChem (CID 167721218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).