4-tert-butyl-N-[4-chloro-2-[5-ethyl-4-[(3S)-pyrrolidin-3-yl]-1,2,4-triazol-3-yl]-5-fluorophenyl]benzenesulfonamide

C24H29ClFN5O2S — CID 59303077

IUPAC4-tert-butyl-N-[4-chloro-2-[5-ethyl-4-[(3S)-pyrrolidin-3-yl]-1,2,4-triazol-3-yl]-5-fluorophenyl]benzenesulfonamide
SMILESCCc1nnc(-c2cc(Cl)c(F)cc2NS(=O)(=O)c2ccc(C(C)(C)C)cc2)n1[C@H]1CCNC1
InChIInChI=1S/C24H29ClFN5O2S/c1-5-22-28-29-23(31(22)16-10-11-27-14-16)18-12-19(25)20(26)13-21(18)30-34(32,33)17-8-6-15(7-9-17)24(2,3)4/h6-9,12-13,16,27,30H,5,10-11,14H2,1-4H3/t16-/m0/s1
InChIKeyNFGIRAUZNOQWMG-INIZCTEOSA-N
MW506.05 g/mol
LogP4.93
Rot. Bonds6

About 4-tert-butyl-N-[4-chloro-2-[5-ethyl-4-[(3S)-pyrrolidin-3-yl]-1,2,4-triazol-3-yl]-5-fluorophenyl]benzenesulfonamide

4-tert-butyl-N-[4-chloro-2-[5-ethyl-4-[(3S)-pyrrolidin-3-yl]-1,2,4-triazol-3-yl]-5-fluorophenyl]benzenesulfonamide (PubChem CID 59303077) has the molecular formula C24H29ClFN5O2S and a molecular weight of 506.05 g/mol. Its IUPAC name is 4-tert-butyl-N-[4-chloro-2-[5-ethyl-4-[(3S)-pyrrolidin-3-yl]-1,2,4-triazol-3-yl]-5-fluorophenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[4-chloro-2-[5-ethyl-4-[(3S)-pyrrolidin-3-yl]-1,2,4-triazol-3-yl]-5-fluorophenyl]benzenesulfonamide
PubChem CID59303077
Molecular FormulaC24H29ClFN5O2S
Molecular Weight506.05 g/mol
Exact Mass505.17
IUPAC Name4-tert-butyl-N-[4-chloro-2-[5-ethyl-4-[(3S)-pyrrolidin-3-yl]-1,2,4-triazol-3-yl]-5-fluorophenyl]benzenesulfonamide
SMILESCCc1nnc(-c2cc(Cl)c(F)cc2NS(=O)(=O)c2ccc(C(C)(C)C)cc2)n1[C@H]1CCNC1
InChIInChI=1S/C24H29ClFN5O2S/c1-5-22-28-29-23(31(22)16-10-11-27-14-16)18-12-19(25)20(26)13-21(18)30-34(32,33)17-8-6-15(7-9-17)24(2,3)4/h6-9,12-13,16,27,30H,5,10-11,14H2,1-4H3/t16-/m0/s1
InChIKeyNFGIRAUZNOQWMG-INIZCTEOSA-N
XLogP4.93
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.05
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-tert-butyl-N-[4-chloro-5-fluoro-2-(4-methyl-5-piperidin-3-yl-1,2,4-triazol-3-yl)phenyl]benzenesulfonamide
CID 59302991
4-tert-butyl-N-[4-chloro-5-fluoro-2-[4-methyl-5-(methylsulfonylmethyl)-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide
CID 24997036
[5-[2-[(4-tert-butylphenyl)sulfonylamino]-5-chloro-4-fluorophenyl]-4-methyl-1,2,4-triazol-3-yl]methyl acetate
CID 66908454
4-tert-butyl-N-[4-chloro-5-fluoro-2-[4-methyl-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide
CID 24992256
N-[2-[4-(azetidin-3-yl)-1,2,4-triazol-3-yl]-4-chlorophenyl]-4-tert-butylbenzenesulfonamide
CID 59303038
[5-[2-[(4-tert-butylphenyl)sulfonylamino]-4-fluoro-5-methylphenyl]-4-methyl-1,2,4-triazol-3-yl]methyl acetate
CID 143613868
N-[4-chloro-2-(4-pyrrolidin-3-yl-1,2,4-triazol-3-yl)phenyl]-4-propan-2-yloxybenzenesulfonamide;hydrochloride
CID 66905857
4-tert-butyl-N-[5-chloro-2-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)phenyl]benzenesulfonamide
CID 59302990
4-tert-butyl-N-[4-chloro-2-[5-(2,3-dihydrofuran-4-yl)-4-methyl-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide
CID 70892106
4-tert-butyl-N-[4-chloro-2-[5-methyl-4-(1H-pyrazol-5-yl)-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide
CID 24994193
N-[4-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)-2-fluorophenyl]ethanesulfonamide;hydrochloride
CID 120719226
4-tert-butyl-N-[4-chloro-5-fluoro-2-[3-(oxan-2-yl)-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide
CID 91498960

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[4-chloro-2-[5-ethyl-4-[(3S)-pyrrolidin-3-yl]-1,2,4-triazol-3-yl]-5-fluorophenyl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[4-chloro-2-[5-ethyl-4-[(3S)-pyrrolidin-3-yl]-1,2,4-triazol-3-yl]-5-fluorophenyl]benzenesulfonamide (CID 59303077) is 4-tert-butyl-N-[4-chloro-2-[5-ethyl-4-[(3S)-pyrrolidin-3-yl]-1,2,4-triazol-3-yl]-5-fluorophenyl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[4-chloro-2-[5-ethyl-4-[(3S)-pyrrolidin-3-yl]-1,2,4-triazol-3-yl]-5-fluorophenyl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[4-chloro-2-[5-ethyl-4-[(3S)-pyrrolidin-3-yl]-1,2,4-triazol-3-yl]-5-fluorophenyl]benzenesulfonamide is CCc1nnc(-c2cc(Cl)c(F)cc2NS(=O)(=O)c2ccc(C(C)(C)C)cc2)n1[C@H]1CCNC1.
What is the InChIKey of 4-tert-butyl-N-[4-chloro-2-[5-ethyl-4-[(3S)-pyrrolidin-3-yl]-1,2,4-triazol-3-yl]-5-fluorophenyl]benzenesulfonamide?
The InChIKey is NFGIRAUZNOQWMG-INIZCTEOSA-N. The full InChI is InChI=1S/C24H29ClFN5O2S/c1-5-22-28-29-23(31(22)16-10-11-27-14-16)18-12-19(25)20(26)13-21(18)30-34(32,33)17-8-6-15(7-9-17)24(2,3)4/h6-9,12-13,16,27,30H,5,10-11,14H2,1-4H3/t16-/m0/s1.
What are the key properties of 4-tert-butyl-N-[4-chloro-2-[5-ethyl-4-[(3S)-pyrrolidin-3-yl]-1,2,4-triazol-3-yl]-5-fluorophenyl]benzenesulfonamide?
4-tert-butyl-N-[4-chloro-2-[5-ethyl-4-[(3S)-pyrrolidin-3-yl]-1,2,4-triazol-3-yl]-5-fluorophenyl]benzenesulfonamide has a molecular weight of 506.05 g/mol, XLogP of 4.93, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[4-chloro-2-[5-ethyl-4-[(3S)-pyrrolidin-3-yl]-1,2,4-triazol-3-yl]-5-fluorophenyl]benzenesulfonamide is sourced from PubChem (CID 59303077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).