N-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]-6-oxo-2-propylsulfanyl-1H-pyrimidine-5-sulfonamide

C17H23ClN4O4S2 — CID 86593855

IUPACN-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]-6-oxo-2-propylsulfanyl-1H-pyrimidine-5-sulfonamide
SMILESCCCSc1ncc(S(=O)(=O)Nc2ccc(Cl)c(OCCN(C)C)c2)c(=O)[nH]1
InChIInChI=1S/C17H23ClN4O4S2/c1-4-9-27-17-19-11-15(16(23)20-17)28(24,25)21-12-5-6-13(18)14(10-12)26-8-7-22(2)3/h5-6,10-11,21H,4,7-9H2,1-3H3,(H,19,20,23)
InChIKeyGLHGEUSZEDBSKB-UHFFFAOYSA-N
MW446.98 g/mol
LogP2.67
Rot. Bonds10

About N-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]-6-oxo-2-propylsulfanyl-1H-pyrimidine-5-sulfonamide

N-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]-6-oxo-2-propylsulfanyl-1H-pyrimidine-5-sulfonamide (PubChem CID 86593855) has the molecular formula C17H23ClN4O4S2 and a molecular weight of 446.98 g/mol. Its IUPAC name is N-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]-6-oxo-2-propylsulfanyl-1H-pyrimidine-5-sulfonamide.

Molecular Properties

Compound NameN-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]-6-oxo-2-propylsulfanyl-1H-pyrimidine-5-sulfonamide
PubChem CID86593855
Molecular FormulaC17H23ClN4O4S2
Molecular Weight446.98 g/mol
Exact Mass446.08
IUPAC NameN-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]-6-oxo-2-propylsulfanyl-1H-pyrimidine-5-sulfonamide
SMILESCCCSc1ncc(S(=O)(=O)Nc2ccc(Cl)c(OCCN(C)C)c2)c(=O)[nH]1
InChIInChI=1S/C17H23ClN4O4S2/c1-4-9-27-17-19-11-15(16(23)20-17)28(24,25)21-12-5-6-13(18)14(10-12)26-8-7-22(2)3/h5-6,10-11,21H,4,7-9H2,1-3H3,(H,19,20,23)
InChIKeyGLHGEUSZEDBSKB-UHFFFAOYSA-N
XLogP2.67
TPSA104.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.98
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2,3,6-trichloro-N-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]benzenesulfonamide
CID 70033242
5-chloro-N-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]-2-methoxybenzenesulfonamide
CID 57437853
3-chloro-N-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]-4-methylbenzenesulfonamide
CID 10222792
N-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]-4,5-dimethoxy-2-phenylbenzenesulfonamide
CID 10117297
4-bromo-N-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]-2-(trifluoromethoxy)benzenesulfonamide
CID 59068691
N-(4-butylphenyl)sulfanyl-4-chloro-3-[2-(dimethylamino)ethoxy]aniline
CID 142072316
4-(3-chloro-2-cyanophenoxy)-N-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]-5-methoxy-2-methylbenzenesulfonamide
CID 10187515
4-chloro-3-[2-(dimethylamino)ethoxy]-N-phenylsulfanylaniline;fluoromethane
CID 142072355
N-[3-[2-(dimethylamino)ethoxy]-4-iodophenyl]-4-iodobenzenesulfonamide
CID 10188202
N-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]-3-(3-ethenyl-5-hydroxyphenoxy)benzenesulfonamide
CID 142184435
5-[4-chloro-3-[2-(dimethylamino)ethoxy]anilino]sulfanylnaphthalen-1-ol
CID 142072340
3-chloro-N-[4-[[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]methoxy]-3-pyridinyl]-2-methylbenzenesulfonamide
CID 23122670

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]-6-oxo-2-propylsulfanyl-1H-pyrimidine-5-sulfonamide?
The IUPAC name of N-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]-6-oxo-2-propylsulfanyl-1H-pyrimidine-5-sulfonamide (CID 86593855) is N-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]-6-oxo-2-propylsulfanyl-1H-pyrimidine-5-sulfonamide.
What is the SMILES notation for N-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]-6-oxo-2-propylsulfanyl-1H-pyrimidine-5-sulfonamide?
The canonical SMILES for N-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]-6-oxo-2-propylsulfanyl-1H-pyrimidine-5-sulfonamide is CCCSc1ncc(S(=O)(=O)Nc2ccc(Cl)c(OCCN(C)C)c2)c(=O)[nH]1.
What is the InChIKey of N-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]-6-oxo-2-propylsulfanyl-1H-pyrimidine-5-sulfonamide?
The InChIKey is GLHGEUSZEDBSKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN4O4S2/c1-4-9-27-17-19-11-15(16(23)20-17)28(24,25)21-12-5-6-13(18)14(10-12)26-8-7-22(2)3/h5-6,10-11,21H,4,7-9H2,1-3H3,(H,19,20,23).
What are the key properties of N-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]-6-oxo-2-propylsulfanyl-1H-pyrimidine-5-sulfonamide?
N-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]-6-oxo-2-propylsulfanyl-1H-pyrimidine-5-sulfonamide has a molecular weight of 446.98 g/mol, XLogP of 2.67, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]-6-oxo-2-propylsulfanyl-1H-pyrimidine-5-sulfonamide is sourced from PubChem (CID 86593855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).