N-butan-2-yl-4-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]benzenesulfonamide

C21H25FN2O4S2 — CID 3185231

IUPACN-butan-2-yl-4-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]benzenesulfonamide
SMILESCCC(C)NS(=O)(=O)c1ccc(S(=O)(=O)N2CC=C(c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C21H25FN2O4S2/c1-3-16(2)23-29(25,26)20-8-10-21(11-9-20)30(27,28)24-14-12-18(13-15-24)17-4-6-19(22)7-5-17/h4-12,16,23H,3,13-15H2,1-2H3
InChIKeyDFDMNGZABIACOI-UHFFFAOYSA-N
MW452.57 g/mol
LogP3.38
Rot. Bonds7

About N-butan-2-yl-4-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]benzenesulfonamide

N-butan-2-yl-4-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]benzenesulfonamide (PubChem CID 3185231) has the molecular formula C21H25FN2O4S2 and a molecular weight of 452.57 g/mol. Its IUPAC name is N-butan-2-yl-4-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]benzenesulfonamide.

Molecular Properties

Compound NameN-butan-2-yl-4-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]benzenesulfonamide
PubChem CID3185231
Molecular FormulaC21H25FN2O4S2
Molecular Weight452.57 g/mol
Exact Mass452.12
IUPAC NameN-butan-2-yl-4-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]benzenesulfonamide
SMILESCCC(C)NS(=O)(=O)c1ccc(S(=O)(=O)N2CC=C(c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C21H25FN2O4S2/c1-3-16(2)23-29(25,26)20-8-10-21(11-9-20)30(27,28)24-14-12-18(13-15-24)17-4-6-19(22)7-5-17/h4-12,16,23H,3,13-15H2,1-2H3
InChIKeyDFDMNGZABIACOI-UHFFFAOYSA-N
XLogP3.38
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.57
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-4-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]benzenesulfonamide?
The IUPAC name of N-butan-2-yl-4-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]benzenesulfonamide (CID 3185231) is N-butan-2-yl-4-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]benzenesulfonamide.
What is the SMILES notation for N-butan-2-yl-4-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]benzenesulfonamide?
The canonical SMILES for N-butan-2-yl-4-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]benzenesulfonamide is CCC(C)NS(=O)(=O)c1ccc(S(=O)(=O)N2CC=C(c3ccc(F)cc3)CC2)cc1.
What is the InChIKey of N-butan-2-yl-4-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]benzenesulfonamide?
The InChIKey is DFDMNGZABIACOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O4S2/c1-3-16(2)23-29(25,26)20-8-10-21(11-9-20)30(27,28)24-14-12-18(13-15-24)17-4-6-19(22)7-5-17/h4-12,16,23H,3,13-15H2,1-2H3.
What are the key properties of N-butan-2-yl-4-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]benzenesulfonamide?
N-butan-2-yl-4-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]benzenesulfonamide has a molecular weight of 452.57 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-4-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]benzenesulfonamide is sourced from PubChem (CID 3185231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).