N-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]-2,4-dioxo-1H-quinazoline-6-sulfonamide

C18H15F2N5O4S — CID 47022484

IUPACN-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]-2,4-dioxo-1H-quinazoline-6-sulfonamide
SMILESCC(NS(=O)(=O)c1ccc2[nH]c(=O)[nH]c(=O)c2c1)c1nc2ccccc2n1C(F)F
InChIInChI=1S/C18H15F2N5O4S/c1-9(15-21-13-4-2-3-5-14(13)25(15)17(19)20)24-30(28,29)10-6-7-12-11(8-10)16(26)23-18(27)22-12/h2-9,17,24H,1H3,(H2,22,23,26,27)
InChIKeyGWVAUHUZFCXQKN-UHFFFAOYSA-N
MW435.41 g/mol
LogP2.00
Rot. Bonds5

About N-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]-2,4-dioxo-1H-quinazoline-6-sulfonamide

N-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]-2,4-dioxo-1H-quinazoline-6-sulfonamide (PubChem CID 47022484) has the molecular formula C18H15F2N5O4S and a molecular weight of 435.41 g/mol. Its IUPAC name is N-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]-2,4-dioxo-1H-quinazoline-6-sulfonamide.

Molecular Properties

Compound NameN-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]-2,4-dioxo-1H-quinazoline-6-sulfonamide
PubChem CID47022484
Molecular FormulaC18H15F2N5O4S
Molecular Weight435.41 g/mol
Exact Mass435.08
IUPAC NameN-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]-2,4-dioxo-1H-quinazoline-6-sulfonamide
SMILESCC(NS(=O)(=O)c1ccc2[nH]c(=O)[nH]c(=O)c2c1)c1nc2ccccc2n1C(F)F
InChIInChI=1S/C18H15F2N5O4S/c1-9(15-21-13-4-2-3-5-14(13)25(15)17(19)20)24-30(28,29)10-6-7-12-11(8-10)16(26)23-18(27)22-12/h2-9,17,24H,1H3,(H2,22,23,26,27)
InChIKeyGWVAUHUZFCXQKN-UHFFFAOYSA-N
XLogP2.00
TPSA129.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.41
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]-2,4-dioxo-1H-quinazoline-6-sulfonamide?
The IUPAC name of N-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]-2,4-dioxo-1H-quinazoline-6-sulfonamide (CID 47022484) is N-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]-2,4-dioxo-1H-quinazoline-6-sulfonamide.
What is the SMILES notation for N-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]-2,4-dioxo-1H-quinazoline-6-sulfonamide?
The canonical SMILES for N-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]-2,4-dioxo-1H-quinazoline-6-sulfonamide is CC(NS(=O)(=O)c1ccc2[nH]c(=O)[nH]c(=O)c2c1)c1nc2ccccc2n1C(F)F.
What is the InChIKey of N-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]-2,4-dioxo-1H-quinazoline-6-sulfonamide?
The InChIKey is GWVAUHUZFCXQKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F2N5O4S/c1-9(15-21-13-4-2-3-5-14(13)25(15)17(19)20)24-30(28,29)10-6-7-12-11(8-10)16(26)23-18(27)22-12/h2-9,17,24H,1H3,(H2,22,23,26,27).
What are the key properties of N-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]-2,4-dioxo-1H-quinazoline-6-sulfonamide?
N-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]-2,4-dioxo-1H-quinazoline-6-sulfonamide has a molecular weight of 435.41 g/mol, XLogP of 2.00, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]-2,4-dioxo-1H-quinazoline-6-sulfonamide is sourced from PubChem (CID 47022484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).