N-(3-bromophenyl)-4-fluoro-3-[3-[1-(2-fluorophenyl)-3,5-dimethylpyrazol-4-yl]morpholine-4-carbonyl]benzenesulfonamide

C28H25BrF2N4O4S — CID 166354571

IUPACN-(3-bromophenyl)-4-fluoro-3-[3-[1-(2-fluorophenyl)-3,5-dimethylpyrazol-4-yl]morpholine-4-carbonyl]benzenesulfonamide
SMILESCc1nn(-c2ccccc2F)c(C)c1C1COCCN1C(=O)c1cc(S(=O)(=O)Nc2cccc(Br)c2)ccc1F
InChIInChI=1S/C28H25BrF2N4O4S/c1-17-27(18(2)35(32-17)25-9-4-3-8-24(25)31)26-16-39-13-12-34(26)28(36)22-15-21(10-11-23(22)30)40(37,38)33-20-7-5-6-19(29)14-20/h3-11,14-15,26,33H,12-13,16H2,1-2H3
InChIKeyPZCBCPNMPUPIMO-UHFFFAOYSA-N
MW631.50 g/mol
LogP5.54
Rot. Bonds6

About N-(3-bromophenyl)-4-fluoro-3-[3-[1-(2-fluorophenyl)-3,5-dimethylpyrazol-4-yl]morpholine-4-carbonyl]benzenesulfonamide

N-(3-bromophenyl)-4-fluoro-3-[3-[1-(2-fluorophenyl)-3,5-dimethylpyrazol-4-yl]morpholine-4-carbonyl]benzenesulfonamide (PubChem CID 166354571) has the molecular formula C28H25BrF2N4O4S and a molecular weight of 631.50 g/mol. Its IUPAC name is N-(3-bromophenyl)-4-fluoro-3-[3-[1-(2-fluorophenyl)-3,5-dimethylpyrazol-4-yl]morpholine-4-carbonyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(3-bromophenyl)-4-fluoro-3-[3-[1-(2-fluorophenyl)-3,5-dimethylpyrazol-4-yl]morpholine-4-carbonyl]benzenesulfonamide
PubChem CID166354571
Molecular FormulaC28H25BrF2N4O4S
Molecular Weight631.50 g/mol
Exact Mass630.07
IUPAC NameN-(3-bromophenyl)-4-fluoro-3-[3-[1-(2-fluorophenyl)-3,5-dimethylpyrazol-4-yl]morpholine-4-carbonyl]benzenesulfonamide
SMILESCc1nn(-c2ccccc2F)c(C)c1C1COCCN1C(=O)c1cc(S(=O)(=O)Nc2cccc(Br)c2)ccc1F
InChIInChI=1S/C28H25BrF2N4O4S/c1-17-27(18(2)35(32-17)25-9-4-3-8-24(25)31)26-16-39-13-12-34(26)28(36)22-15-21(10-11-23(22)30)40(37,38)33-20-7-5-6-19(29)14-20/h3-11,14-15,26,33H,12-13,16H2,1-2H3
InChIKeyPZCBCPNMPUPIMO-UHFFFAOYSA-N
XLogP5.54
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.50
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(1,3-dimethylpyrazol-4-yl)-[(3S)-3-[1-(2-fluorophenyl)-3,5-dimethylpyrazol-4-yl]morpholin-4-yl]methanone
CID 97343105
(1,5-dimethylpyrazol-4-yl)-[(3S)-3-[1-(2-fluorophenyl)-3,5-dimethylpyrazol-4-yl]morpholin-4-yl]methanone
CID 97343102
(1,5-dimethylpyrazol-3-yl)-[(3R)-3-[1-(2-fluorophenyl)-3,5-dimethylpyrazol-4-yl]morpholin-4-yl]methanone
CID 97343134
1-[(3S)-3-[1-(2-fluorophenyl)-3,5-dimethylpyrazol-4-yl]morpholin-4-yl]-2-hydroxyethanone
CID 97343150
[3-[1-(2-fluorophenyl)-3,5-dimethylpyrazol-4-yl]morpholin-4-yl]-(1,6-naphthyridin-4-yl)methanone
CID 166205618
(2,3-difluorophenyl)-[(3S)-3-(1,3,5-trimethylpyrazol-4-yl)morpholin-4-yl]methanone
CID 97332849
(2-methylphenyl)-[3-(1,3,5-trimethylpyrazol-4-yl)morpholin-4-yl]methanone
CID 75471264
(2,4-difluorophenyl)-[3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]morpholin-4-yl]methanone
CID 75475485
[3-(3,5-dimethyl-1-phenylpyrazol-4-yl)morpholin-4-yl]-(1H-pyrazol-5-yl)methanone
CID 75473685
(1,5-dimethylpyrazol-4-yl)-[(3S)-3-[1-(3-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]morpholin-4-yl]methanone
CID 97343058
(1,5-dimethylpyrazol-3-yl)-[(3S)-3-[1-(3-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]morpholin-4-yl]methanone
CID 97343087
[(3R)-3-(1-benzyl-3,5-dimethylpyrazol-4-yl)morpholin-4-yl]-(1,3-dimethylpyrazol-4-yl)methanone
CID 97343008

Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-4-fluoro-3-[3-[1-(2-fluorophenyl)-3,5-dimethylpyrazol-4-yl]morpholine-4-carbonyl]benzenesulfonamide?
The IUPAC name of N-(3-bromophenyl)-4-fluoro-3-[3-[1-(2-fluorophenyl)-3,5-dimethylpyrazol-4-yl]morpholine-4-carbonyl]benzenesulfonamide (CID 166354571) is N-(3-bromophenyl)-4-fluoro-3-[3-[1-(2-fluorophenyl)-3,5-dimethylpyrazol-4-yl]morpholine-4-carbonyl]benzenesulfonamide.
What is the SMILES notation for N-(3-bromophenyl)-4-fluoro-3-[3-[1-(2-fluorophenyl)-3,5-dimethylpyrazol-4-yl]morpholine-4-carbonyl]benzenesulfonamide?
The canonical SMILES for N-(3-bromophenyl)-4-fluoro-3-[3-[1-(2-fluorophenyl)-3,5-dimethylpyrazol-4-yl]morpholine-4-carbonyl]benzenesulfonamide is Cc1nn(-c2ccccc2F)c(C)c1C1COCCN1C(=O)c1cc(S(=O)(=O)Nc2cccc(Br)c2)ccc1F.
What is the InChIKey of N-(3-bromophenyl)-4-fluoro-3-[3-[1-(2-fluorophenyl)-3,5-dimethylpyrazol-4-yl]morpholine-4-carbonyl]benzenesulfonamide?
The InChIKey is PZCBCPNMPUPIMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25BrF2N4O4S/c1-17-27(18(2)35(32-17)25-9-4-3-8-24(25)31)26-16-39-13-12-34(26)28(36)22-15-21(10-11-23(22)30)40(37,38)33-20-7-5-6-19(29)14-20/h3-11,14-15,26,33H,12-13,16H2,1-2H3.
What are the key properties of N-(3-bromophenyl)-4-fluoro-3-[3-[1-(2-fluorophenyl)-3,5-dimethylpyrazol-4-yl]morpholine-4-carbonyl]benzenesulfonamide?
N-(3-bromophenyl)-4-fluoro-3-[3-[1-(2-fluorophenyl)-3,5-dimethylpyrazol-4-yl]morpholine-4-carbonyl]benzenesulfonamide has a molecular weight of 631.50 g/mol, XLogP of 5.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-4-fluoro-3-[3-[1-(2-fluorophenyl)-3,5-dimethylpyrazol-4-yl]morpholine-4-carbonyl]benzenesulfonamide is sourced from PubChem (CID 166354571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).