N-[2-(4-fluoro-3-methylphenyl)sulfonyl-2-pyridin-3-ylethyl]butane-1-sulfonamide

C18H23FN2O4S2 — CID 21007653

IUPACN-[2-(4-fluoro-3-methylphenyl)sulfonyl-2-pyridin-3-ylethyl]butane-1-sulfonamide
SMILESCCCCS(=O)(=O)NCC(c1cccnc1)S(=O)(=O)c1ccc(F)c(C)c1
InChIInChI=1S/C18H23FN2O4S2/c1-3-4-10-26(22,23)21-13-18(15-6-5-9-20-12-15)27(24,25)16-7-8-17(19)14(2)11-16/h5-9,11-12,18,21H,3-4,10,13H2,1-2H3
InChIKeyOIXGXCVRBDZOOV-UHFFFAOYSA-N
MW414.52 g/mol
LogP2.76
Rot. Bonds9

About N-[2-(4-fluoro-3-methylphenyl)sulfonyl-2-pyridin-3-ylethyl]butane-1-sulfonamide

N-[2-(4-fluoro-3-methylphenyl)sulfonyl-2-pyridin-3-ylethyl]butane-1-sulfonamide (PubChem CID 21007653) has the molecular formula C18H23FN2O4S2 and a molecular weight of 414.52 g/mol. Its IUPAC name is N-[2-(4-fluoro-3-methylphenyl)sulfonyl-2-pyridin-3-ylethyl]butane-1-sulfonamide.

Molecular Properties

Compound NameN-[2-(4-fluoro-3-methylphenyl)sulfonyl-2-pyridin-3-ylethyl]butane-1-sulfonamide
PubChem CID21007653
Molecular FormulaC18H23FN2O4S2
Molecular Weight414.52 g/mol
Exact Mass414.11
IUPAC NameN-[2-(4-fluoro-3-methylphenyl)sulfonyl-2-pyridin-3-ylethyl]butane-1-sulfonamide
SMILESCCCCS(=O)(=O)NCC(c1cccnc1)S(=O)(=O)c1ccc(F)c(C)c1
InChIInChI=1S/C18H23FN2O4S2/c1-3-4-10-26(22,23)21-13-18(15-6-5-9-20-12-15)27(24,25)16-7-8-17(19)14(2)11-16/h5-9,11-12,18,21H,3-4,10,13H2,1-2H3
InChIKeyOIXGXCVRBDZOOV-UHFFFAOYSA-N
XLogP2.76
TPSA93.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.52
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S)-2-(4-chlorophenyl)sulfonyl-2-pyridin-3-ylethyl]butane-1-sulfonamide
CID 9156197
N-[(2R)-2-(4-methylphenyl)sulfonyl-2-pyridin-3-ylethyl]butane-1-sulfonamide
CID 9154520
1-(4-chlorophenyl)-N-[2-(4-fluoro-3-methylphenyl)sulfonyl-2-pyridin-3-ylethyl]methanesulfonamide
CID 20996539
4-fluoro-N-[2-(4-fluoro-3-methylphenyl)sulfonyl-2-pyridin-3-ylethyl]benzenesulfonamide
CID 20996520
1-(2-chlorophenyl)-N-[2-(4-fluoro-3-methylphenyl)sulfonyl-2-pyridin-3-ylethyl]methanesulfonamide
CID 20996538
N-[(2R)-2-(benzenesulfonyl)-2-pyridin-3-ylethyl]-4-fluoro-3-methylbenzenesulfonamide
CID 40903729
N-[(2S)-2-(4-methoxyphenyl)sulfonyl-2-pyridin-3-ylethyl]butane-1-sulfonamide
CID 9156583
N-[(2R)-2-(2,5-dimethylphenyl)sulfonyl-2-pyridin-3-ylethyl]butane-1-sulfonamide
CID 9158307
N-[2-(4-fluoro-3-methylphenyl)sulfonyl-2-pyridin-3-ylethyl]-4-methoxybenzenesulfonamide
CID 20996522
N-[(2S)-2-(4-fluoro-3-methylphenyl)sulfonyl-2-pyridin-3-ylethyl]-2-methylbenzamide
CID 38997835
3-bromo-N-[2-(4-fluoro-3-methylphenyl)sulfonyl-2-pyridin-3-ylethyl]benzamide
CID 21007624
N-[(2R)-2-(4-chlorophenyl)sulfonyl-2-pyridin-3-ylethyl]-3-phenylpropane-1-sulfonamide
CID 42272396

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluoro-3-methylphenyl)sulfonyl-2-pyridin-3-ylethyl]butane-1-sulfonamide?
The IUPAC name of N-[2-(4-fluoro-3-methylphenyl)sulfonyl-2-pyridin-3-ylethyl]butane-1-sulfonamide (CID 21007653) is N-[2-(4-fluoro-3-methylphenyl)sulfonyl-2-pyridin-3-ylethyl]butane-1-sulfonamide.
What is the SMILES notation for N-[2-(4-fluoro-3-methylphenyl)sulfonyl-2-pyridin-3-ylethyl]butane-1-sulfonamide?
The canonical SMILES for N-[2-(4-fluoro-3-methylphenyl)sulfonyl-2-pyridin-3-ylethyl]butane-1-sulfonamide is CCCCS(=O)(=O)NCC(c1cccnc1)S(=O)(=O)c1ccc(F)c(C)c1.
What is the InChIKey of N-[2-(4-fluoro-3-methylphenyl)sulfonyl-2-pyridin-3-ylethyl]butane-1-sulfonamide?
The InChIKey is OIXGXCVRBDZOOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN2O4S2/c1-3-4-10-26(22,23)21-13-18(15-6-5-9-20-12-15)27(24,25)16-7-8-17(19)14(2)11-16/h5-9,11-12,18,21H,3-4,10,13H2,1-2H3.
What are the key properties of N-[2-(4-fluoro-3-methylphenyl)sulfonyl-2-pyridin-3-ylethyl]butane-1-sulfonamide?
N-[2-(4-fluoro-3-methylphenyl)sulfonyl-2-pyridin-3-ylethyl]butane-1-sulfonamide has a molecular weight of 414.52 g/mol, XLogP of 2.76, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluoro-3-methylphenyl)sulfonyl-2-pyridin-3-ylethyl]butane-1-sulfonamide is sourced from PubChem (CID 21007653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).