3-[4-[(3R)-3-amino-4-(3,4-difluorophenyl)butanoyl]piperazine-1-carbonyl]benzenesulfonamide;hydrochloride

C21H25ClF2N4O4S — CID 11854046

IUPAC3-[4-[(3R)-3-amino-4-(3,4-difluorophenyl)butanoyl]piperazine-1-carbonyl]benzenesulfonamide;hydrochloride
SMILESCl.N[C@@H](CC(=O)N1CCN(C(=O)c2cccc(S(N)(=O)=O)c2)CC1)Cc1ccc(F)c(F)c1
InChIInChI=1S/C21H24F2N4O4S.ClH/c22-18-5-4-14(11-19(18)23)10-16(24)13-20(28)26-6-8-27(9-7-26)21(29)15-2-1-3-17(12-15)32(25,30)31;/h1-5,11-12,16H,6-10,13,24H2,(H2,25,30,31);1H/t16-;/m1./s1
InChIKeyUOWMSYSFCDVQKB-PKLMIRHRSA-N
MW502.97 g/mol
LogP1.28
Rot. Bonds6

About 3-[4-[(3R)-3-amino-4-(3,4-difluorophenyl)butanoyl]piperazine-1-carbonyl]benzenesulfonamide;hydrochloride

3-[4-[(3R)-3-amino-4-(3,4-difluorophenyl)butanoyl]piperazine-1-carbonyl]benzenesulfonamide;hydrochloride (PubChem CID 11854046) has the molecular formula C21H25ClF2N4O4S and a molecular weight of 502.97 g/mol. Its IUPAC name is 3-[4-[(3R)-3-amino-4-(3,4-difluorophenyl)butanoyl]piperazine-1-carbonyl]benzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name3-[4-[(3R)-3-amino-4-(3,4-difluorophenyl)butanoyl]piperazine-1-carbonyl]benzenesulfonamide;hydrochloride
PubChem CID11854046
Molecular FormulaC21H25ClF2N4O4S
Molecular Weight502.97 g/mol
Exact Mass502.13
IUPAC Name3-[4-[(3R)-3-amino-4-(3,4-difluorophenyl)butanoyl]piperazine-1-carbonyl]benzenesulfonamide;hydrochloride
SMILESCl.N[C@@H](CC(=O)N1CCN(C(=O)c2cccc(S(N)(=O)=O)c2)CC1)Cc1ccc(F)c(F)c1
InChIInChI=1S/C21H24F2N4O4S.ClH/c22-18-5-4-14(11-19(18)23)10-16(24)13-20(28)26-6-8-27(9-7-26)21(29)15-2-1-3-17(12-15)32(25,30)31;/h1-5,11-12,16H,6-10,13,24H2,(H2,25,30,31);1H/t16-;/m1./s1
InChIKeyUOWMSYSFCDVQKB-PKLMIRHRSA-N
XLogP1.28
TPSA126.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.97
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[4-[(3R)-3-amino-4-(3,4-difluorophenyl)butanoyl]piperazine-1-carbonyl]benzenesulfonamide;hydrochloride with MolForge

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Related Compounds

3-[4-[(3R)-3-amino-4-(3,4-difluorophenyl)butanoyl]piperazine-1-carbonyl]-4-methoxybenzenesulfonamide;hydrochloride
CID 11854042
(3R)-3-amino-4-(3,4-difluorophenyl)-1-[4-(2-methoxybenzoyl)piperazin-1-yl]butan-1-one
CID 11853787
3-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperazine-1-carbonyl]benzoic acid
CID 11854299
(3R)-3-amino-4-(3,4-difluorophenyl)-1-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)butan-1-one;dihydrochloride
CID 131724362
5-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperazine-1-carbonyl]benzene-1,3-dicarboxylic acid;hydrochloride
CID 11854302
3-[4-(benzenesulfonyl)piperazine-1-carbonyl]benzenesulfonamide
CID 9496000
(3R)-3-amino-4-(3,4-difluorophenyl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one;hydrochloride
CID 11487118
(3R)-3-amino-1-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride
CID 44571734
N-(2-fluorophenyl)-3-[4-(3-methylbutanoyl)piperazine-1-carbonyl]benzenesulfonamide
CID 24660896
(3R)-3-amino-1-[4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepan-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride
CID 44571689
N-(3,4-difluorophenyl)-3-(piperidine-1-carbonyl)benzenesulfonamide
CID 109063341
(3R)-3-amino-1-(4-benzylpiperazin-1-yl)-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride
CID 25154806

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3R)-3-amino-4-(3,4-difluorophenyl)butanoyl]piperazine-1-carbonyl]benzenesulfonamide;hydrochloride?
The IUPAC name of 3-[4-[(3R)-3-amino-4-(3,4-difluorophenyl)butanoyl]piperazine-1-carbonyl]benzenesulfonamide;hydrochloride (CID 11854046) is 3-[4-[(3R)-3-amino-4-(3,4-difluorophenyl)butanoyl]piperazine-1-carbonyl]benzenesulfonamide;hydrochloride.
What is the SMILES notation for 3-[4-[(3R)-3-amino-4-(3,4-difluorophenyl)butanoyl]piperazine-1-carbonyl]benzenesulfonamide;hydrochloride?
The canonical SMILES for 3-[4-[(3R)-3-amino-4-(3,4-difluorophenyl)butanoyl]piperazine-1-carbonyl]benzenesulfonamide;hydrochloride is Cl.N[C@@H](CC(=O)N1CCN(C(=O)c2cccc(S(N)(=O)=O)c2)CC1)Cc1ccc(F)c(F)c1.
What is the InChIKey of 3-[4-[(3R)-3-amino-4-(3,4-difluorophenyl)butanoyl]piperazine-1-carbonyl]benzenesulfonamide;hydrochloride?
The InChIKey is UOWMSYSFCDVQKB-PKLMIRHRSA-N. The full InChI is InChI=1S/C21H24F2N4O4S.ClH/c22-18-5-4-14(11-19(18)23)10-16(24)13-20(28)26-6-8-27(9-7-26)21(29)15-2-1-3-17(12-15)32(25,30)31;/h1-5,11-12,16H,6-10,13,24H2,(H2,25,30,31);1H/t16-;/m1./s1.
What are the key properties of 3-[4-[(3R)-3-amino-4-(3,4-difluorophenyl)butanoyl]piperazine-1-carbonyl]benzenesulfonamide;hydrochloride?
3-[4-[(3R)-3-amino-4-(3,4-difluorophenyl)butanoyl]piperazine-1-carbonyl]benzenesulfonamide;hydrochloride has a molecular weight of 502.97 g/mol, XLogP of 1.28, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3R)-3-amino-4-(3,4-difluorophenyl)butanoyl]piperazine-1-carbonyl]benzenesulfonamide;hydrochloride is sourced from PubChem (CID 11854046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).