bis(4-chloro-3-[[4-[2-[2,6-diamino-5-(3,4-dichlorophenyl)pyrimidin-4-yl]ethyl]phenyl]methylcarbamoyl]benzenesulfonyl fluoride);sulfuric acid

C52H44Cl6F2N10O10S3 — CID 131875660

IUPACbis(4-chloro-3-[[4-[2-[2,6-diamino-5-(3,4-dichlorophenyl)pyrimidin-4-yl]ethyl]phenyl]methylcarbamoyl]benzenesulfonyl fluoride);sulfuric acid
SMILESNc1nc(N)c(-c2ccc(Cl)c(Cl)c2)c(CCc2ccc(CNC(=O)c3cc(S(=O)(=O)F)ccc3Cl)cc2)n1.Nc1nc(N)c(-c2ccc(Cl)c(Cl)c2)c(CCc2ccc(CNC(=O)c3cc(S(=O)(=O)F)ccc3Cl)cc2)n1.O=S(=O)(O)O
InChIInChI=1S/2C26H21Cl3FN5O3S.H2O4S/c2*27-19-9-7-17(39(30,37)38)12-18(19)25(36)33-13-15-3-1-14(2-4-15)5-10-22-23(24(31)35-26(32)34-22)16-6-8-20(28)21(29)11-16;1-5(2,3)4/h2*1-4,6-9,11-12H,5,10,13H2,(H,33,36)(H4,31,32,34,35);(H2,1,2,3,4)
InChIKeyJZIBGWDRZRLPJC-UHFFFAOYSA-N
MW1315.90 g/mol
LogP10.63
Rot. Bonds16

About bis(4-chloro-3-[[4-[2-[2,6-diamino-5-(3,4-dichlorophenyl)pyrimidin-4-yl]ethyl]phenyl]methylcarbamoyl]benzenesulfonyl fluoride);sulfuric acid

bis(4-chloro-3-[[4-[2-[2,6-diamino-5-(3,4-dichlorophenyl)pyrimidin-4-yl]ethyl]phenyl]methylcarbamoyl]benzenesulfonyl fluoride);sulfuric acid (PubChem CID 131875660) has the molecular formula C52H44Cl6F2N10O10S3 and a molecular weight of 1315.90 g/mol. Its IUPAC name is bis(4-chloro-3-[[4-[2-[2,6-diamino-5-(3,4-dichlorophenyl)pyrimidin-4-yl]ethyl]phenyl]methylcarbamoyl]benzenesulfonyl fluoride);sulfuric acid.

Molecular Properties

Compound Namebis(4-chloro-3-[[4-[2-[2,6-diamino-5-(3,4-dichlorophenyl)pyrimidin-4-yl]ethyl]phenyl]methylcarbamoyl]benzenesulfonyl fluoride);sulfuric acid
PubChem CID131875660
Molecular FormulaC52H44Cl6F2N10O10S3
Molecular Weight1315.90 g/mol
Exact Mass1312.05
IUPAC Namebis(4-chloro-3-[[4-[2-[2,6-diamino-5-(3,4-dichlorophenyl)pyrimidin-4-yl]ethyl]phenyl]methylcarbamoyl]benzenesulfonyl fluoride);sulfuric acid
SMILESNc1nc(N)c(-c2ccc(Cl)c(Cl)c2)c(CCc2ccc(CNC(=O)c3cc(S(=O)(=O)F)ccc3Cl)cc2)n1.Nc1nc(N)c(-c2ccc(Cl)c(Cl)c2)c(CCc2ccc(CNC(=O)c3cc(S(=O)(=O)F)ccc3Cl)cc2)n1.O=S(=O)(O)O
InChIInChI=1S/2C26H21Cl3FN5O3S.H2O4S/c2*27-19-9-7-17(39(30,37)38)12-18(19)25(36)33-13-15-3-1-14(2-4-15)5-10-22-23(24(31)35-26(32)34-22)16-6-8-20(28)21(29)11-16;1-5(2,3)4/h2*1-4,6-9,11-12H,5,10,13H2,(H,33,36)(H4,31,32,34,35);(H2,1,2,3,4)
InChIKeyJZIBGWDRZRLPJC-UHFFFAOYSA-N
XLogP10.63
TPSA356.72 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms83
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001315.90
LogP ≤ 510.63
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(4-chloro-3-[[4-[2-[2,6-diamino-5-(3,4-dichlorophenyl)pyrimidin-4-yl]ethyl]phenyl]methylcarbamoyl]benzenesulfonyl fluoride);sulfuric acid?
The IUPAC name of bis(4-chloro-3-[[4-[2-[2,6-diamino-5-(3,4-dichlorophenyl)pyrimidin-4-yl]ethyl]phenyl]methylcarbamoyl]benzenesulfonyl fluoride);sulfuric acid (CID 131875660) is bis(4-chloro-3-[[4-[2-[2,6-diamino-5-(3,4-dichlorophenyl)pyrimidin-4-yl]ethyl]phenyl]methylcarbamoyl]benzenesulfonyl fluoride);sulfuric acid.
What is the SMILES notation for bis(4-chloro-3-[[4-[2-[2,6-diamino-5-(3,4-dichlorophenyl)pyrimidin-4-yl]ethyl]phenyl]methylcarbamoyl]benzenesulfonyl fluoride);sulfuric acid?
The canonical SMILES for bis(4-chloro-3-[[4-[2-[2,6-diamino-5-(3,4-dichlorophenyl)pyrimidin-4-yl]ethyl]phenyl]methylcarbamoyl]benzenesulfonyl fluoride);sulfuric acid is Nc1nc(N)c(-c2ccc(Cl)c(Cl)c2)c(CCc2ccc(CNC(=O)c3cc(S(=O)(=O)F)ccc3Cl)cc2)n1.Nc1nc(N)c(-c2ccc(Cl)c(Cl)c2)c(CCc2ccc(CNC(=O)c3cc(S(=O)(=O)F)ccc3Cl)cc2)n1.O=S(=O)(O)O.
What is the InChIKey of bis(4-chloro-3-[[4-[2-[2,6-diamino-5-(3,4-dichlorophenyl)pyrimidin-4-yl]ethyl]phenyl]methylcarbamoyl]benzenesulfonyl fluoride);sulfuric acid?
The InChIKey is JZIBGWDRZRLPJC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H21Cl3FN5O3S.H2O4S/c2*27-19-9-7-17(39(30,37)38)12-18(19)25(36)33-13-15-3-1-14(2-4-15)5-10-22-23(24(31)35-26(32)34-22)16-6-8-20(28)21(29)11-16;1-5(2,3)4/h2*1-4,6-9,11-12H,5,10,13H2,(H,33,36)(H4,31,32,34,35);(H2,1,2,3,4).
What are the key properties of bis(4-chloro-3-[[4-[2-[2,6-diamino-5-(3,4-dichlorophenyl)pyrimidin-4-yl]ethyl]phenyl]methylcarbamoyl]benzenesulfonyl fluoride);sulfuric acid?
bis(4-chloro-3-[[4-[2-[2,6-diamino-5-(3,4-dichlorophenyl)pyrimidin-4-yl]ethyl]phenyl]methylcarbamoyl]benzenesulfonyl fluoride);sulfuric acid has a molecular weight of 1315.90 g/mol, XLogP of 10.63, 16 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-chloro-3-[[4-[2-[2,6-diamino-5-(3,4-dichlorophenyl)pyrimidin-4-yl]ethyl]phenyl]methylcarbamoyl]benzenesulfonyl fluoride);sulfuric acid is sourced from PubChem (CID 131875660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).