N-(3,4-difluorophenyl)-6-[4-(4-methylpiperazin-1-yl)butan-2-ylamino]pyridine-3-sulfonamide

C20H27F2N5O2S — CID 133480767

IUPACN-(3,4-difluorophenyl)-6-[4-(4-methylpiperazin-1-yl)butan-2-ylamino]pyridine-3-sulfonamide
SMILESCC(CCN1CCN(C)CC1)Nc1ccc(S(=O)(=O)Nc2ccc(F)c(F)c2)cn1
InChIInChI=1S/C20H27F2N5O2S/c1-15(7-8-27-11-9-26(2)10-12-27)24-20-6-4-17(14-23-20)30(28,29)25-16-3-5-18(21)19(22)13-16/h3-6,13-15,25H,7-12H2,1-2H3,(H,23,24)
InChIKeyKKIAVEKRTPTBEF-UHFFFAOYSA-N
MW439.53 g/mol
LogP2.60
Rot. Bonds8

About N-(3,4-difluorophenyl)-6-[4-(4-methylpiperazin-1-yl)butan-2-ylamino]pyridine-3-sulfonamide

N-(3,4-difluorophenyl)-6-[4-(4-methylpiperazin-1-yl)butan-2-ylamino]pyridine-3-sulfonamide (PubChem CID 133480767) has the molecular formula C20H27F2N5O2S and a molecular weight of 439.53 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-6-[4-(4-methylpiperazin-1-yl)butan-2-ylamino]pyridine-3-sulfonamide.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-6-[4-(4-methylpiperazin-1-yl)butan-2-ylamino]pyridine-3-sulfonamide
PubChem CID133480767
Molecular FormulaC20H27F2N5O2S
Molecular Weight439.53 g/mol
Exact Mass439.19
IUPAC NameN-(3,4-difluorophenyl)-6-[4-(4-methylpiperazin-1-yl)butan-2-ylamino]pyridine-3-sulfonamide
SMILESCC(CCN1CCN(C)CC1)Nc1ccc(S(=O)(=O)Nc2ccc(F)c(F)c2)cn1
InChIInChI=1S/C20H27F2N5O2S/c1-15(7-8-27-11-9-26(2)10-12-27)24-20-6-4-17(14-23-20)30(28,29)25-16-3-5-18(21)19(22)13-16/h3-6,13-15,25H,7-12H2,1-2H3,(H,23,24)
InChIKeyKKIAVEKRTPTBEF-UHFFFAOYSA-N
XLogP2.60
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.53
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3,4-difluorophenyl)-6-[4-(dimethylamino)butan-2-ylamino]pyridine-3-sulfonamide
CID 133359425
N-(3,4-difluorophenyl)-6-(3-morpholin-4-ylbutan-2-ylamino)pyridine-3-sulfonamide
CID 133355169
N-(3,4-difluorophenyl)-6-[(1-hydroxy-4-methylpentan-2-yl)amino]pyridine-3-sulfonamide
CID 133355206
N-(3,4-difluorophenyl)-6-[[1-[2-(dimethylamino)ethyl]piperidin-4-yl]amino]pyridine-3-sulfonamide
CID 133359164
N-(3,4-difluorophenyl)-6-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]pyridine-3-sulfonamide
CID 133359510
6-(4-but-3-ynylpiperazin-1-yl)-N-(3,4-difluorophenyl)pyridine-3-sulfonamide
CID 133453619
N-(3,4-difluorophenyl)-6-[(2-hydroxy-2-methylpropyl)amino]pyridine-3-sulfonamide
CID 133355153
6-[[2-cyclopropyl-2-(dimethylamino)ethyl]amino]-N-(3,4-difluorophenyl)pyridine-3-sulfonamide
CID 133454088
N-[1-(4-methylpiperazin-1-yl)propan-2-yl]-5-(4-methylpiperazin-1-yl)sulfonylpyridin-2-amine
CID 133293070
N-(3,4-difluorophenyl)-6-(3-hydroxypropylamino)pyridine-3-sulfonamide
CID 133338926
N-(3,4-difluorophenyl)-6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)pyridine-3-sulfonamide
CID 133382878
N-(3,4-difluorophenyl)-6-[(2-hydroxy-2-phenylpropyl)amino]pyridine-3-sulfonamide
CID 133345839

Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-6-[4-(4-methylpiperazin-1-yl)butan-2-ylamino]pyridine-3-sulfonamide?
The IUPAC name of N-(3,4-difluorophenyl)-6-[4-(4-methylpiperazin-1-yl)butan-2-ylamino]pyridine-3-sulfonamide (CID 133480767) is N-(3,4-difluorophenyl)-6-[4-(4-methylpiperazin-1-yl)butan-2-ylamino]pyridine-3-sulfonamide.
What is the SMILES notation for N-(3,4-difluorophenyl)-6-[4-(4-methylpiperazin-1-yl)butan-2-ylamino]pyridine-3-sulfonamide?
The canonical SMILES for N-(3,4-difluorophenyl)-6-[4-(4-methylpiperazin-1-yl)butan-2-ylamino]pyridine-3-sulfonamide is CC(CCN1CCN(C)CC1)Nc1ccc(S(=O)(=O)Nc2ccc(F)c(F)c2)cn1.
What is the InChIKey of N-(3,4-difluorophenyl)-6-[4-(4-methylpiperazin-1-yl)butan-2-ylamino]pyridine-3-sulfonamide?
The InChIKey is KKIAVEKRTPTBEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F2N5O2S/c1-15(7-8-27-11-9-26(2)10-12-27)24-20-6-4-17(14-23-20)30(28,29)25-16-3-5-18(21)19(22)13-16/h3-6,13-15,25H,7-12H2,1-2H3,(H,23,24).
What are the key properties of N-(3,4-difluorophenyl)-6-[4-(4-methylpiperazin-1-yl)butan-2-ylamino]pyridine-3-sulfonamide?
N-(3,4-difluorophenyl)-6-[4-(4-methylpiperazin-1-yl)butan-2-ylamino]pyridine-3-sulfonamide has a molecular weight of 439.53 g/mol, XLogP of 2.60, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluorophenyl)-6-[4-(4-methylpiperazin-1-yl)butan-2-ylamino]pyridine-3-sulfonamide is sourced from PubChem (CID 133480767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).