N-[3-(2-aminoquinazolin-6-yl)-2,4-difluorophenyl]-4-methoxycyclohexane-1-sulfonamide

C21H22F2N4O3S — CID 167484153

IUPACN-[3-(2-aminoquinazolin-6-yl)-2,4-difluorophenyl]-4-methoxycyclohexane-1-sulfonamide
SMILESCOC1CCC(S(=O)(=O)Nc2ccc(F)c(-c3ccc4nc(N)ncc4c3)c2F)CC1
InChIInChI=1S/C21H22F2N4O3S/c1-30-14-3-5-15(6-4-14)31(28,29)27-18-9-7-16(22)19(20(18)23)12-2-8-17-13(10-12)11-25-21(24)26-17/h2,7-11,14-15,27H,3-6H2,1H3,(H2,24,25,26)
InChIKeyNKFLRCMVLUEAEB-UHFFFAOYSA-N
MW448.50 g/mol
LogP3.86
Rot. Bonds5

About N-[3-(2-aminoquinazolin-6-yl)-2,4-difluorophenyl]-4-methoxycyclohexane-1-sulfonamide

N-[3-(2-aminoquinazolin-6-yl)-2,4-difluorophenyl]-4-methoxycyclohexane-1-sulfonamide (PubChem CID 167484153) has the molecular formula C21H22F2N4O3S and a molecular weight of 448.50 g/mol. Its IUPAC name is N-[3-(2-aminoquinazolin-6-yl)-2,4-difluorophenyl]-4-methoxycyclohexane-1-sulfonamide.

Molecular Properties

Compound NameN-[3-(2-aminoquinazolin-6-yl)-2,4-difluorophenyl]-4-methoxycyclohexane-1-sulfonamide
PubChem CID167484153
Molecular FormulaC21H22F2N4O3S
Molecular Weight448.50 g/mol
Exact Mass448.14
IUPAC NameN-[3-(2-aminoquinazolin-6-yl)-2,4-difluorophenyl]-4-methoxycyclohexane-1-sulfonamide
SMILESCOC1CCC(S(=O)(=O)Nc2ccc(F)c(-c3ccc4nc(N)ncc4c3)c2F)CC1
InChIInChI=1S/C21H22F2N4O3S/c1-30-14-3-5-15(6-4-14)31(28,29)27-18-9-7-16(22)19(20(18)23)12-2-8-17-13(10-12)11-25-21(24)26-17/h2,7-11,14-15,27H,3-6H2,1H3,(H2,24,25,26)
InChIKeyNKFLRCMVLUEAEB-UHFFFAOYSA-N
XLogP3.86
TPSA107.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2-aminoquinazolin-6-yl)-2,4-difluorophenyl]-4-methoxycyclohexane-1-sulfonamide?
The IUPAC name of N-[3-(2-aminoquinazolin-6-yl)-2,4-difluorophenyl]-4-methoxycyclohexane-1-sulfonamide (CID 167484153) is N-[3-(2-aminoquinazolin-6-yl)-2,4-difluorophenyl]-4-methoxycyclohexane-1-sulfonamide.
What is the SMILES notation for N-[3-(2-aminoquinazolin-6-yl)-2,4-difluorophenyl]-4-methoxycyclohexane-1-sulfonamide?
The canonical SMILES for N-[3-(2-aminoquinazolin-6-yl)-2,4-difluorophenyl]-4-methoxycyclohexane-1-sulfonamide is COC1CCC(S(=O)(=O)Nc2ccc(F)c(-c3ccc4nc(N)ncc4c3)c2F)CC1.
What is the InChIKey of N-[3-(2-aminoquinazolin-6-yl)-2,4-difluorophenyl]-4-methoxycyclohexane-1-sulfonamide?
The InChIKey is NKFLRCMVLUEAEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N4O3S/c1-30-14-3-5-15(6-4-14)31(28,29)27-18-9-7-16(22)19(20(18)23)12-2-8-17-13(10-12)11-25-21(24)26-17/h2,7-11,14-15,27H,3-6H2,1H3,(H2,24,25,26).
What are the key properties of N-[3-(2-aminoquinazolin-6-yl)-2,4-difluorophenyl]-4-methoxycyclohexane-1-sulfonamide?
N-[3-(2-aminoquinazolin-6-yl)-2,4-difluorophenyl]-4-methoxycyclohexane-1-sulfonamide has a molecular weight of 448.50 g/mol, XLogP of 3.86, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-aminoquinazolin-6-yl)-2,4-difluorophenyl]-4-methoxycyclohexane-1-sulfonamide is sourced from PubChem (CID 167484153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).