N-[2-chloro-3-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-4,5-difluorophenyl]-3-fluoropropane-1-sulfonamide

C19H18ClF3N4O3S — CID 155434774

IUPACN-[2-chloro-3-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-4,5-difluorophenyl]-3-fluoropropane-1-sulfonamide
SMILESCc1c(Nc2c(F)c(F)cc(NS(=O)(=O)CCCF)c2Cl)ccc2ncn(C)c(=O)c12
InChIInChI=1S/C19H18ClF3N4O3S/c1-10-12(4-5-13-15(10)19(28)27(2)9-24-13)25-18-16(20)14(8-11(22)17(18)23)26-31(29,30)7-3-6-21/h4-5,8-9,25-26H,3,6-7H2,1-2H3
InChIKeyGTFJPRXCFHBNNJ-UHFFFAOYSA-N
MW474.89 g/mol
LogP4.02
Rot. Bonds7

About N-[2-chloro-3-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-4,5-difluorophenyl]-3-fluoropropane-1-sulfonamide

N-[2-chloro-3-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-4,5-difluorophenyl]-3-fluoropropane-1-sulfonamide (PubChem CID 155434774) has the molecular formula C19H18ClF3N4O3S and a molecular weight of 474.89 g/mol. Its IUPAC name is N-[2-chloro-3-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-4,5-difluorophenyl]-3-fluoropropane-1-sulfonamide.

Molecular Properties

Compound NameN-[2-chloro-3-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-4,5-difluorophenyl]-3-fluoropropane-1-sulfonamide
PubChem CID155434774
Molecular FormulaC19H18ClF3N4O3S
Molecular Weight474.89 g/mol
Exact Mass474.07
IUPAC NameN-[2-chloro-3-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-4,5-difluorophenyl]-3-fluoropropane-1-sulfonamide
SMILESCc1c(Nc2c(F)c(F)cc(NS(=O)(=O)CCCF)c2Cl)ccc2ncn(C)c(=O)c12
InChIInChI=1S/C19H18ClF3N4O3S/c1-10-12(4-5-13-15(10)19(28)27(2)9-24-13)25-18-16(20)14(8-11(22)17(18)23)26-31(29,30)7-3-6-21/h4-5,8-9,25-26H,3,6-7H2,1-2H3
InChIKeyGTFJPRXCFHBNNJ-UHFFFAOYSA-N
XLogP4.02
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.89
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-3-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-4,5-difluorophenyl]-3-fluoropropane-1-sulfonamide?
The IUPAC name of N-[2-chloro-3-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-4,5-difluorophenyl]-3-fluoropropane-1-sulfonamide (CID 155434774) is N-[2-chloro-3-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-4,5-difluorophenyl]-3-fluoropropane-1-sulfonamide.
What is the SMILES notation for N-[2-chloro-3-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-4,5-difluorophenyl]-3-fluoropropane-1-sulfonamide?
The canonical SMILES for N-[2-chloro-3-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-4,5-difluorophenyl]-3-fluoropropane-1-sulfonamide is Cc1c(Nc2c(F)c(F)cc(NS(=O)(=O)CCCF)c2Cl)ccc2ncn(C)c(=O)c12.
What is the InChIKey of N-[2-chloro-3-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-4,5-difluorophenyl]-3-fluoropropane-1-sulfonamide?
The InChIKey is GTFJPRXCFHBNNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF3N4O3S/c1-10-12(4-5-13-15(10)19(28)27(2)9-24-13)25-18-16(20)14(8-11(22)17(18)23)26-31(29,30)7-3-6-21/h4-5,8-9,25-26H,3,6-7H2,1-2H3.
What are the key properties of N-[2-chloro-3-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-4,5-difluorophenyl]-3-fluoropropane-1-sulfonamide?
N-[2-chloro-3-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-4,5-difluorophenyl]-3-fluoropropane-1-sulfonamide has a molecular weight of 474.89 g/mol, XLogP of 4.02, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-3-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-4,5-difluorophenyl]-3-fluoropropane-1-sulfonamide is sourced from PubChem (CID 155434774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).