butane;N-(4-chloro-3-quinazolin-2-ylphenyl)-4-(thiazinan-2-yl)benzenesulfinamide

C28H31ClN4OS2 — CID 144621193

IUPACbutane;N-(4-chloro-3-quinazolin-2-ylphenyl)-4-(thiazinan-2-yl)benzenesulfinamide
SMILESCCCC.O=S(Nc1ccc(Cl)c(-c2ncc3ccccc3n2)c1)c1ccc(N2CCCCS2)cc1
InChIInChI=1S/C24H21ClN4OS2.C4H10/c25-22-12-7-18(15-21(22)24-26-16-17-5-1-2-6-23(17)27-24)28-32(30)20-10-8-19(9-11-20)29-13-3-4-14-31-29;1-3-4-2/h1-2,5-12,15-16,28H,3-4,13-14H2;3-4H2,1-2H3
InChIKeyQVIVIGAVUHPYMI-UHFFFAOYSA-N
MW539.17 g/mol
LogP8.14
Rot. Bonds6

About butane;N-(4-chloro-3-quinazolin-2-ylphenyl)-4-(thiazinan-2-yl)benzenesulfinamide

butane;N-(4-chloro-3-quinazolin-2-ylphenyl)-4-(thiazinan-2-yl)benzenesulfinamide (PubChem CID 144621193) has the molecular formula C28H31ClN4OS2 and a molecular weight of 539.17 g/mol. Its IUPAC name is butane;N-(4-chloro-3-quinazolin-2-ylphenyl)-4-(thiazinan-2-yl)benzenesulfinamide.

Molecular Properties

Compound Namebutane;N-(4-chloro-3-quinazolin-2-ylphenyl)-4-(thiazinan-2-yl)benzenesulfinamide
PubChem CID144621193
Molecular FormulaC28H31ClN4OS2
Molecular Weight539.17 g/mol
Exact Mass538.16
IUPAC Namebutane;N-(4-chloro-3-quinazolin-2-ylphenyl)-4-(thiazinan-2-yl)benzenesulfinamide
SMILESCCCC.O=S(Nc1ccc(Cl)c(-c2ncc3ccccc3n2)c1)c1ccc(N2CCCCS2)cc1
InChIInChI=1S/C24H21ClN4OS2.C4H10/c25-22-12-7-18(15-21(22)24-26-16-17-5-1-2-6-23(17)27-24)28-32(30)20-10-8-19(9-11-20)29-13-3-4-14-31-29;1-3-4-2/h1-2,5-12,15-16,28H,3-4,13-14H2;3-4H2,1-2H3
InChIKeyQVIVIGAVUHPYMI-UHFFFAOYSA-N
XLogP8.14
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.17
LogP ≤ 58.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chloro-3-quinazolin-2-ylphenyl)-2-methyl-4-(thiazinan-2-yl)benzamide
CID 144621279
N-(4-chloro-3-quinazolin-2-ylphenyl)-2-fluoro-4-(thiazepan-2-yl)benzamide;ethane;pentane
CID 144621532
4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(4-methyl-3-quinazolin-2-ylphenyl)benzenesulfinamide
CID 90129880
N-(4-chloro-3-quinazolin-2-ylphenyl)-4-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)benzamide
CID 90130071
N-(4-methyl-3-quinazolin-2-ylphenyl)-4-(1,2,6-thiadiazinan-2-yl)benzamide;propane
CID 144621442
2-chloro-N-(4-chloro-3-quinazolin-2-ylphenyl)-4-(1-oxo-1,2-thiazolidin-2-yl)benzamide
CID 144621410
2-(2-methylphenyl)pyridine;N-(4-methyl-3-quinolin-2-ylphenyl)-4-(thiazepan-2-yl)benzamide;propane
CID 144621648
chloroethane;N-(4-chloro-3-thieno[3,2-c]pyridin-4-ylphenyl)-4-(thiazepan-2-yl)benzamide;pentane
CID 144621089
2-chloro-N-(3-isoquinolin-1-yl-4-methylphenyl)-4-(thiazinan-2-yl)benzamide
CID 144621680
buta-1,3-dien-2-amine;(E)-2-chlorobut-2-ene;2-chloro-N-(4-chloro-3-quinolin-2-ylphenyl)-4-(thiazepan-2-yl)benzamide
CID 144621867
N-[(E)-but-2-en-2-yl]propan-1-imine;ethane;N-quinolin-7-yl-4-(thiazinan-2-yl)benzamide
CID 144621888
2-chloro-4-(1,1-dioxothiazepan-2-yl)-N-(4-methyl-3-quinazolin-2-ylphenyl)benzamide
CID 118463035

Frequently Asked Questions

What is the IUPAC name of butane;N-(4-chloro-3-quinazolin-2-ylphenyl)-4-(thiazinan-2-yl)benzenesulfinamide?
The IUPAC name of butane;N-(4-chloro-3-quinazolin-2-ylphenyl)-4-(thiazinan-2-yl)benzenesulfinamide (CID 144621193) is butane;N-(4-chloro-3-quinazolin-2-ylphenyl)-4-(thiazinan-2-yl)benzenesulfinamide.
What is the SMILES notation for butane;N-(4-chloro-3-quinazolin-2-ylphenyl)-4-(thiazinan-2-yl)benzenesulfinamide?
The canonical SMILES for butane;N-(4-chloro-3-quinazolin-2-ylphenyl)-4-(thiazinan-2-yl)benzenesulfinamide is CCCC.O=S(Nc1ccc(Cl)c(-c2ncc3ccccc3n2)c1)c1ccc(N2CCCCS2)cc1.
What is the InChIKey of butane;N-(4-chloro-3-quinazolin-2-ylphenyl)-4-(thiazinan-2-yl)benzenesulfinamide?
The InChIKey is QVIVIGAVUHPYMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN4OS2.C4H10/c25-22-12-7-18(15-21(22)24-26-16-17-5-1-2-6-23(17)27-24)28-32(30)20-10-8-19(9-11-20)29-13-3-4-14-31-29;1-3-4-2/h1-2,5-12,15-16,28H,3-4,13-14H2;3-4H2,1-2H3.
What are the key properties of butane;N-(4-chloro-3-quinazolin-2-ylphenyl)-4-(thiazinan-2-yl)benzenesulfinamide?
butane;N-(4-chloro-3-quinazolin-2-ylphenyl)-4-(thiazinan-2-yl)benzenesulfinamide has a molecular weight of 539.17 g/mol, XLogP of 8.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butane;N-(4-chloro-3-quinazolin-2-ylphenyl)-4-(thiazinan-2-yl)benzenesulfinamide is sourced from PubChem (CID 144621193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).