N-[(1S)-3-[2-(adamantane-1-carbonyl)hydrazinyl]-1-(4-fluorophenyl)-3-oxopropyl]-4-chlorobenzenesulfonamide

C26H29ClFN3O4S — CID 98651410

IUPACN-[(1S)-3-[2-(adamantane-1-carbonyl)hydrazinyl]-1-(4-fluorophenyl)-3-oxopropyl]-4-chlorobenzenesulfonamide
SMILESO=C(C[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1ccc(F)cc1)NNC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H29ClFN3O4S/c27-20-3-7-22(8-4-20)36(34,35)31-23(19-1-5-21(28)6-2-19)12-24(32)29-30-25(33)26-13-16-9-17(14-26)11-18(10-16)15-26/h1-8,16-18,23,31H,9-15H2,(H,29,32)(H,30,33)/t16?,17?,18?,23-,26?/m0/s1
InChIKeyNIDZZWRKRAXLGF-UCWRNDPWSA-N
MW534.05 g/mol
LogP4.25
Rot. Bonds7

About N-[(1S)-3-[2-(adamantane-1-carbonyl)hydrazinyl]-1-(4-fluorophenyl)-3-oxopropyl]-4-chlorobenzenesulfonamide

N-[(1S)-3-[2-(adamantane-1-carbonyl)hydrazinyl]-1-(4-fluorophenyl)-3-oxopropyl]-4-chlorobenzenesulfonamide (PubChem CID 98651410) has the molecular formula C26H29ClFN3O4S and a molecular weight of 534.05 g/mol. Its IUPAC name is N-[(1S)-3-[2-(adamantane-1-carbonyl)hydrazinyl]-1-(4-fluorophenyl)-3-oxopropyl]-4-chlorobenzenesulfonamide.

Molecular Properties

Compound NameN-[(1S)-3-[2-(adamantane-1-carbonyl)hydrazinyl]-1-(4-fluorophenyl)-3-oxopropyl]-4-chlorobenzenesulfonamide
PubChem CID98651410
Molecular FormulaC26H29ClFN3O4S
Molecular Weight534.05 g/mol
Exact Mass533.16
IUPAC NameN-[(1S)-3-[2-(adamantane-1-carbonyl)hydrazinyl]-1-(4-fluorophenyl)-3-oxopropyl]-4-chlorobenzenesulfonamide
SMILESO=C(C[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1ccc(F)cc1)NNC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H29ClFN3O4S/c27-20-3-7-22(8-4-20)36(34,35)31-23(19-1-5-21(28)6-2-19)12-24(32)29-30-25(33)26-13-16-9-17(14-26)11-18(10-16)15-26/h1-8,16-18,23,31H,9-15H2,(H,29,32)(H,30,33)/t16?,17?,18?,23-,26?/m0/s1
InChIKeyNIDZZWRKRAXLGF-UCWRNDPWSA-N
XLogP4.25
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.05
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-[1-(4-fluorophenyl)propyl]benzenesulfonamide
CID 66978869
N'-[3-(4-fluorophenyl)sulfanylpropanoyl]adamantane-1-carbohydrazide
CID 7978661
N-[2-[2-(adamantane-1-carbonyl)hydrazinyl]-2-oxoethyl]-4-methoxybenzenesulfonamide
CID 18159466
4-chloro-N-[(1R)-1-(4-fluorophenyl)-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzenesulfonamide
CID 25351885
methyl 4-[4-[1-[(4-chlorophenyl)sulfonylamino]-3-(4-fluorophenyl)propyl]phenyl]butanoate
CID 23353815
N-[(2-amino-2-adamantyl)methyl]-3-[(6-amino-3-pyridinyl)sulfonylamino]-3-(4-fluorophenyl)propanamide
CID 167721218
N-[1-(4-chlorophenyl)-3-[2-[2-(4-fluorophenyl)acetyl]hydrazinyl]-3-oxopropyl]acetamide
CID 51195838
(3S)-N-[(1S)-1-(4-chlorophenyl)ethyl]-3-(4-fluorophenyl)-3-(methanesulfonamido)propanamide
CID 100782864
(3S)-N-[(1R)-1-(4-chlorophenyl)ethyl]-3-(4-fluorophenyl)-3-(methanesulfonamido)propanamide
CID 100782863
(3R)-3-(4-chlorophenyl)-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-(methanesulfonamido)propanamide
CID 100783556
3-(benzenesulfonamido)-3-(4-chlorophenyl)-N-(2-methoxyphenyl)propanamide
CID 42937533
N-[3-[2-(adamantane-1-carbonyl)hydrazinyl]-3-oxopropyl]-2-fluorobenzenesulfonamide
CID 27550113

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-3-[2-(adamantane-1-carbonyl)hydrazinyl]-1-(4-fluorophenyl)-3-oxopropyl]-4-chlorobenzenesulfonamide?
The IUPAC name of N-[(1S)-3-[2-(adamantane-1-carbonyl)hydrazinyl]-1-(4-fluorophenyl)-3-oxopropyl]-4-chlorobenzenesulfonamide (CID 98651410) is N-[(1S)-3-[2-(adamantane-1-carbonyl)hydrazinyl]-1-(4-fluorophenyl)-3-oxopropyl]-4-chlorobenzenesulfonamide.
What is the SMILES notation for N-[(1S)-3-[2-(adamantane-1-carbonyl)hydrazinyl]-1-(4-fluorophenyl)-3-oxopropyl]-4-chlorobenzenesulfonamide?
The canonical SMILES for N-[(1S)-3-[2-(adamantane-1-carbonyl)hydrazinyl]-1-(4-fluorophenyl)-3-oxopropyl]-4-chlorobenzenesulfonamide is O=C(C[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1ccc(F)cc1)NNC(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[(1S)-3-[2-(adamantane-1-carbonyl)hydrazinyl]-1-(4-fluorophenyl)-3-oxopropyl]-4-chlorobenzenesulfonamide?
The InChIKey is NIDZZWRKRAXLGF-UCWRNDPWSA-N. The full InChI is InChI=1S/C26H29ClFN3O4S/c27-20-3-7-22(8-4-20)36(34,35)31-23(19-1-5-21(28)6-2-19)12-24(32)29-30-25(33)26-13-16-9-17(14-26)11-18(10-16)15-26/h1-8,16-18,23,31H,9-15H2,(H,29,32)(H,30,33)/t16?,17?,18?,23-,26?/m0/s1.
What are the key properties of N-[(1S)-3-[2-(adamantane-1-carbonyl)hydrazinyl]-1-(4-fluorophenyl)-3-oxopropyl]-4-chlorobenzenesulfonamide?
N-[(1S)-3-[2-(adamantane-1-carbonyl)hydrazinyl]-1-(4-fluorophenyl)-3-oxopropyl]-4-chlorobenzenesulfonamide has a molecular weight of 534.05 g/mol, XLogP of 4.25, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-3-[2-(adamantane-1-carbonyl)hydrazinyl]-1-(4-fluorophenyl)-3-oxopropyl]-4-chlorobenzenesulfonamide is sourced from PubChem (CID 98651410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).