4-butoxy-N-[2-chloro-5-(2-methyl-4-oxoquinazolin-3-yl)phenyl]benzenesulfonamide

C25H24ClN3O4S — CID 41077348

IUPAC4-butoxy-N-[2-chloro-5-(2-methyl-4-oxoquinazolin-3-yl)phenyl]benzenesulfonamide
SMILESCCCCOc1ccc(S(=O)(=O)Nc2cc(-n3c(C)nc4ccccc4c3=O)ccc2Cl)cc1
InChIInChI=1S/C25H24ClN3O4S/c1-3-4-15-33-19-10-12-20(13-11-19)34(31,32)28-24-16-18(9-14-22(24)26)29-17(2)27-23-8-6-5-7-21(23)25(29)30/h5-14,16,28H,3-4,15H2,1-2H3
InChIKeyBYZYTSYKRLABNG-UHFFFAOYSA-N
MW498.00 g/mol
LogP5.33
Rot. Bonds8

About 4-butoxy-N-[2-chloro-5-(2-methyl-4-oxoquinazolin-3-yl)phenyl]benzenesulfonamide

4-butoxy-N-[2-chloro-5-(2-methyl-4-oxoquinazolin-3-yl)phenyl]benzenesulfonamide (PubChem CID 41077348) has the molecular formula C25H24ClN3O4S and a molecular weight of 498.00 g/mol. Its IUPAC name is 4-butoxy-N-[2-chloro-5-(2-methyl-4-oxoquinazolin-3-yl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-butoxy-N-[2-chloro-5-(2-methyl-4-oxoquinazolin-3-yl)phenyl]benzenesulfonamide
PubChem CID41077348
Molecular FormulaC25H24ClN3O4S
Molecular Weight498.00 g/mol
Exact Mass497.12
IUPAC Name4-butoxy-N-[2-chloro-5-(2-methyl-4-oxoquinazolin-3-yl)phenyl]benzenesulfonamide
SMILESCCCCOc1ccc(S(=O)(=O)Nc2cc(-n3c(C)nc4ccccc4c3=O)ccc2Cl)cc1
InChIInChI=1S/C25H24ClN3O4S/c1-3-4-15-33-19-10-12-20(13-11-19)34(31,32)28-24-16-18(9-14-22(24)26)29-17(2)27-23-8-6-5-7-21(23)25(29)30/h5-14,16,28H,3-4,15H2,1-2H3
InChIKeyBYZYTSYKRLABNG-UHFFFAOYSA-N
XLogP5.33
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.00
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-chloro-5-(2-methyl-4-oxoquinazolin-3-yl)phenyl]naphthalene-2-sulfonamide
CID 41077373
4-butoxy-N-[2-chloro-5-(2-methyl-4-oxoquinazolin-3-yl)phenyl]benzamide
CID 41077206
N-[2-chloro-5-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-4-nitrobenzenesulfonamide
CID 41077366
N-[2-chloro-5-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-3,4-dimethoxybenzenesulfonamide
CID 16803597
N-[2-chloro-5-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-4-methyl-3,5-dinitrobenzenesulfonamide
CID 43995520
N-[2-chloro-5-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-4-fluoro-3-(trifluoromethyl)benzenesulfonamide
CID 41077351
N-[2-methyl-4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-4-phenoxybenzenesulfonamide
CID 41004141
N-[2-chloro-5-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-4-ethoxybenzamide
CID 41077216
3-[4-[3-(hexylamino)propoxy]phenyl]-2-methylquinazolin-4-one
CID 141120873
4-butoxy-N-[2-methoxy-4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]benzamide
CID 43988524
3-chloro-N-[2-methyl-4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]benzenesulfonamide
CID 41004157
2-chloro-N-[2-methoxy-4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-5-nitrobenzenesulfonamide
CID 30600640

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-N-[2-chloro-5-(2-methyl-4-oxoquinazolin-3-yl)phenyl]benzenesulfonamide?
The IUPAC name of 4-butoxy-N-[2-chloro-5-(2-methyl-4-oxoquinazolin-3-yl)phenyl]benzenesulfonamide (CID 41077348) is 4-butoxy-N-[2-chloro-5-(2-methyl-4-oxoquinazolin-3-yl)phenyl]benzenesulfonamide.
What is the SMILES notation for 4-butoxy-N-[2-chloro-5-(2-methyl-4-oxoquinazolin-3-yl)phenyl]benzenesulfonamide?
The canonical SMILES for 4-butoxy-N-[2-chloro-5-(2-methyl-4-oxoquinazolin-3-yl)phenyl]benzenesulfonamide is CCCCOc1ccc(S(=O)(=O)Nc2cc(-n3c(C)nc4ccccc4c3=O)ccc2Cl)cc1.
What is the InChIKey of 4-butoxy-N-[2-chloro-5-(2-methyl-4-oxoquinazolin-3-yl)phenyl]benzenesulfonamide?
The InChIKey is BYZYTSYKRLABNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3O4S/c1-3-4-15-33-19-10-12-20(13-11-19)34(31,32)28-24-16-18(9-14-22(24)26)29-17(2)27-23-8-6-5-7-21(23)25(29)30/h5-14,16,28H,3-4,15H2,1-2H3.
What are the key properties of 4-butoxy-N-[2-chloro-5-(2-methyl-4-oxoquinazolin-3-yl)phenyl]benzenesulfonamide?
4-butoxy-N-[2-chloro-5-(2-methyl-4-oxoquinazolin-3-yl)phenyl]benzenesulfonamide has a molecular weight of 498.00 g/mol, XLogP of 5.33, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-N-[2-chloro-5-(2-methyl-4-oxoquinazolin-3-yl)phenyl]benzenesulfonamide is sourced from PubChem (CID 41077348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).