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

C22H27ClF2N4O5S — CID 11854042

IUPAC3-[4-[(3R)-3-amino-4-(3,4-difluorophenyl)butanoyl]piperazine-1-carbonyl]-4-methoxybenzenesulfonamide;hydrochloride
SMILESCOc1ccc(S(N)(=O)=O)cc1C(=O)N1CCN(C(=O)C[C@H](N)Cc2ccc(F)c(F)c2)CC1.Cl
InChIInChI=1S/C22H26F2N4O5S.ClH/c1-33-20-5-3-16(34(26,31)32)13-17(20)22(30)28-8-6-27(7-9-28)21(29)12-15(25)10-14-2-4-18(23)19(24)11-14;/h2-5,11,13,15H,6-10,12,25H2,1H3,(H2,26,31,32);1H/t15-;/m1./s1
InChIKeyXJHRFKCFSQGYLZ-XFULWGLBSA-N
MW533.00 g/mol
LogP1.29
Rot. Bonds7

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

3-[4-[(3R)-3-amino-4-(3,4-difluorophenyl)butanoyl]piperazine-1-carbonyl]-4-methoxybenzenesulfonamide;hydrochloride (PubChem CID 11854042) has the molecular formula C22H27ClF2N4O5S and a molecular weight of 533.00 g/mol. Its IUPAC name is 3-[4-[(3R)-3-amino-4-(3,4-difluorophenyl)butanoyl]piperazine-1-carbonyl]-4-methoxybenzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name3-[4-[(3R)-3-amino-4-(3,4-difluorophenyl)butanoyl]piperazine-1-carbonyl]-4-methoxybenzenesulfonamide;hydrochloride
PubChem CID11854042
Molecular FormulaC22H27ClF2N4O5S
Molecular Weight533.00 g/mol
Exact Mass532.14
IUPAC Name3-[4-[(3R)-3-amino-4-(3,4-difluorophenyl)butanoyl]piperazine-1-carbonyl]-4-methoxybenzenesulfonamide;hydrochloride
SMILESCOc1ccc(S(N)(=O)=O)cc1C(=O)N1CCN(C(=O)C[C@H](N)Cc2ccc(F)c(F)c2)CC1.Cl
InChIInChI=1S/C22H26F2N4O5S.ClH/c1-33-20-5-3-16(34(26,31)32)13-17(20)22(30)28-8-6-27(7-9-28)21(29)12-15(25)10-14-2-4-18(23)19(24)11-14;/h2-5,11,13,15H,6-10,12,25H2,1H3,(H2,26,31,32);1H/t15-;/m1./s1
InChIKeyXJHRFKCFSQGYLZ-XFULWGLBSA-N
XLogP1.29
TPSA136.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.00
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(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-(3,4-difluorophenyl)butanoyl]piperazine-1-carbonyl]benzenesulfonamide;hydrochloride
CID 11854046
2-(4-fluorophenyl)-1-[4-(2-methoxy-5-methylbenzoyl)piperazin-1-yl]ethanone
CID 55657486
4-(5-amino-2-methoxybenzoyl)piperazine-1-sulfonamide
CID 61140082
4-methoxy-3-(3-methylpiperazine-1-carbonyl)benzenesulfonamide;hydrochloride
CID 119576893
3-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-4-methoxybenzenesulfonamide
CID 120816046
4-methoxy-3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]benzenesulfonamide
CID 18776283
1-[4-(2-fluorobenzoyl)piperazin-1-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 99612260
(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
4-fluoro-3-(4-methoxypiperidine-1-carbonyl)benzenesulfonamide
CID 65388554
1-(3-bromo-4-methoxyphenyl)-3-(3,4-difluorophenyl)propan-2-amine
CID 115818090
4-methoxy-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]benzenesulfonamide
CID 27810010

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3R)-3-amino-4-(3,4-difluorophenyl)butanoyl]piperazine-1-carbonyl]-4-methoxybenzenesulfonamide;hydrochloride?
The IUPAC name of 3-[4-[(3R)-3-amino-4-(3,4-difluorophenyl)butanoyl]piperazine-1-carbonyl]-4-methoxybenzenesulfonamide;hydrochloride (CID 11854042) is 3-[4-[(3R)-3-amino-4-(3,4-difluorophenyl)butanoyl]piperazine-1-carbonyl]-4-methoxybenzenesulfonamide;hydrochloride.
What is the SMILES notation for 3-[4-[(3R)-3-amino-4-(3,4-difluorophenyl)butanoyl]piperazine-1-carbonyl]-4-methoxybenzenesulfonamide;hydrochloride?
The canonical SMILES for 3-[4-[(3R)-3-amino-4-(3,4-difluorophenyl)butanoyl]piperazine-1-carbonyl]-4-methoxybenzenesulfonamide;hydrochloride is COc1ccc(S(N)(=O)=O)cc1C(=O)N1CCN(C(=O)C[C@H](N)Cc2ccc(F)c(F)c2)CC1.Cl.
What is the InChIKey of 3-[4-[(3R)-3-amino-4-(3,4-difluorophenyl)butanoyl]piperazine-1-carbonyl]-4-methoxybenzenesulfonamide;hydrochloride?
The InChIKey is XJHRFKCFSQGYLZ-XFULWGLBSA-N. The full InChI is InChI=1S/C22H26F2N4O5S.ClH/c1-33-20-5-3-16(34(26,31)32)13-17(20)22(30)28-8-6-27(7-9-28)21(29)12-15(25)10-14-2-4-18(23)19(24)11-14;/h2-5,11,13,15H,6-10,12,25H2,1H3,(H2,26,31,32);1H/t15-;/m1./s1.
What are the key properties of 3-[4-[(3R)-3-amino-4-(3,4-difluorophenyl)butanoyl]piperazine-1-carbonyl]-4-methoxybenzenesulfonamide;hydrochloride?
3-[4-[(3R)-3-amino-4-(3,4-difluorophenyl)butanoyl]piperazine-1-carbonyl]-4-methoxybenzenesulfonamide;hydrochloride has a molecular weight of 533.00 g/mol, XLogP of 1.29, 7 rotatable bonds, 2 hydrogen bond donors, and 6 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]-4-methoxybenzenesulfonamide;hydrochloride is sourced from PubChem (CID 11854042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).