N-[2-[(2-cyclohexylpropylamino)methyl]-3-pyridinyl]-3-fluoro-4-(1,2,4-triazol-1-yl)benzenesulfonamide

C23H29FN6O2S — CID 90709035

IUPACN-[2-[(2-cyclohexylpropylamino)methyl]-3-pyridinyl]-3-fluoro-4-(1,2,4-triazol-1-yl)benzenesulfonamide
SMILESCC(CNCc1ncccc1NS(=O)(=O)c1ccc(-n2cncn2)c(F)c1)C1CCCCC1
InChIInChI=1S/C23H29FN6O2S/c1-17(18-6-3-2-4-7-18)13-25-14-22-21(8-5-11-27-22)29-33(31,32)19-9-10-23(20(24)12-19)30-16-26-15-28-30/h5,8-12,15-18,25,29H,2-4,6-7,13-14H2,1H3
InChIKeyBZGOXYTTZYCAOI-UHFFFAOYSA-N
MW472.59 g/mol
LogP3.91
Rot. Bonds9

About N-[2-[(2-cyclohexylpropylamino)methyl]-3-pyridinyl]-3-fluoro-4-(1,2,4-triazol-1-yl)benzenesulfonamide

N-[2-[(2-cyclohexylpropylamino)methyl]-3-pyridinyl]-3-fluoro-4-(1,2,4-triazol-1-yl)benzenesulfonamide (PubChem CID 90709035) has the molecular formula C23H29FN6O2S and a molecular weight of 472.59 g/mol. Its IUPAC name is N-[2-[(2-cyclohexylpropylamino)methyl]-3-pyridinyl]-3-fluoro-4-(1,2,4-triazol-1-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-[(2-cyclohexylpropylamino)methyl]-3-pyridinyl]-3-fluoro-4-(1,2,4-triazol-1-yl)benzenesulfonamide
PubChem CID90709035
Molecular FormulaC23H29FN6O2S
Molecular Weight472.59 g/mol
Exact Mass472.21
IUPAC NameN-[2-[(2-cyclohexylpropylamino)methyl]-3-pyridinyl]-3-fluoro-4-(1,2,4-triazol-1-yl)benzenesulfonamide
SMILESCC(CNCc1ncccc1NS(=O)(=O)c1ccc(-n2cncn2)c(F)c1)C1CCCCC1
InChIInChI=1S/C23H29FN6O2S/c1-17(18-6-3-2-4-7-18)13-25-14-22-21(8-5-11-27-22)29-33(31,32)19-9-10-23(20(24)12-19)30-16-26-15-28-30/h5,8-12,15-18,25,29H,2-4,6-7,13-14H2,1H3
InChIKeyBZGOXYTTZYCAOI-UHFFFAOYSA-N
XLogP3.91
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-cyclohexylpropylamino)methyl]-3-pyridinyl]-3-fluoro-4-(1,2,4-triazol-1-yl)benzenesulfonamide?
The IUPAC name of N-[2-[(2-cyclohexylpropylamino)methyl]-3-pyridinyl]-3-fluoro-4-(1,2,4-triazol-1-yl)benzenesulfonamide (CID 90709035) is N-[2-[(2-cyclohexylpropylamino)methyl]-3-pyridinyl]-3-fluoro-4-(1,2,4-triazol-1-yl)benzenesulfonamide.
What is the SMILES notation for N-[2-[(2-cyclohexylpropylamino)methyl]-3-pyridinyl]-3-fluoro-4-(1,2,4-triazol-1-yl)benzenesulfonamide?
The canonical SMILES for N-[2-[(2-cyclohexylpropylamino)methyl]-3-pyridinyl]-3-fluoro-4-(1,2,4-triazol-1-yl)benzenesulfonamide is CC(CNCc1ncccc1NS(=O)(=O)c1ccc(-n2cncn2)c(F)c1)C1CCCCC1.
What is the InChIKey of N-[2-[(2-cyclohexylpropylamino)methyl]-3-pyridinyl]-3-fluoro-4-(1,2,4-triazol-1-yl)benzenesulfonamide?
The InChIKey is BZGOXYTTZYCAOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN6O2S/c1-17(18-6-3-2-4-7-18)13-25-14-22-21(8-5-11-27-22)29-33(31,32)19-9-10-23(20(24)12-19)30-16-26-15-28-30/h5,8-12,15-18,25,29H,2-4,6-7,13-14H2,1H3.
What are the key properties of N-[2-[(2-cyclohexylpropylamino)methyl]-3-pyridinyl]-3-fluoro-4-(1,2,4-triazol-1-yl)benzenesulfonamide?
N-[2-[(2-cyclohexylpropylamino)methyl]-3-pyridinyl]-3-fluoro-4-(1,2,4-triazol-1-yl)benzenesulfonamide has a molecular weight of 472.59 g/mol, XLogP of 3.91, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-cyclohexylpropylamino)methyl]-3-pyridinyl]-3-fluoro-4-(1,2,4-triazol-1-yl)benzenesulfonamide is sourced from PubChem (CID 90709035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).