1-N,3-N-bis(4-fluoro-3-propoxyphenyl)-4-methoxybenzene-1,3-disulfonamide

C25H28F2N2O7S2 — CID 141157115

IUPAC1-N,3-N-bis(4-fluoro-3-propoxyphenyl)-4-methoxybenzene-1,3-disulfonamide
SMILESCCCOc1cc(NS(=O)(=O)c2ccc(OC)c(S(=O)(=O)Nc3ccc(F)c(OCCC)c3)c2)ccc1F
InChIInChI=1S/C25H28F2N2O7S2/c1-4-12-35-23-14-17(6-9-20(23)26)28-37(30,31)19-8-11-22(34-3)25(16-19)38(32,33)29-18-7-10-21(27)24(15-18)36-13-5-2/h6-11,14-16,28-29H,4-5,12-13H2,1-3H3
InChIKeyDULYULIMMPGZTC-UHFFFAOYSA-N
MW570.64 g/mol
LogP5.15
Rot. Bonds13

About 1-N,3-N-bis(4-fluoro-3-propoxyphenyl)-4-methoxybenzene-1,3-disulfonamide

1-N,3-N-bis(4-fluoro-3-propoxyphenyl)-4-methoxybenzene-1,3-disulfonamide (PubChem CID 141157115) has the molecular formula C25H28F2N2O7S2 and a molecular weight of 570.64 g/mol. Its IUPAC name is 1-N,3-N-bis(4-fluoro-3-propoxyphenyl)-4-methoxybenzene-1,3-disulfonamide.

Molecular Properties

Compound Name1-N,3-N-bis(4-fluoro-3-propoxyphenyl)-4-methoxybenzene-1,3-disulfonamide
PubChem CID141157115
Molecular FormulaC25H28F2N2O7S2
Molecular Weight570.64 g/mol
Exact Mass570.13
IUPAC Name1-N,3-N-bis(4-fluoro-3-propoxyphenyl)-4-methoxybenzene-1,3-disulfonamide
SMILESCCCOc1cc(NS(=O)(=O)c2ccc(OC)c(S(=O)(=O)Nc3ccc(F)c(OCCC)c3)c2)ccc1F
InChIInChI=1S/C25H28F2N2O7S2/c1-4-12-35-23-14-17(6-9-20(23)26)28-37(30,31)19-8-11-22(34-3)25(16-19)38(32,33)29-18-7-10-21(27)24(15-18)36-13-5-2/h6-11,14-16,28-29H,4-5,12-13H2,1-3H3
InChIKeyDULYULIMMPGZTC-UHFFFAOYSA-N
XLogP5.15
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.64
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-N,3-N-bis(3-fluoro-5-propoxyphenyl)-4-methoxybenzene-1,3-disulfonamide
CID 141157276
4-methoxy-1-N,3-N-bis(2-propoxyphenyl)benzene-1,3-disulfonamide
CID 25060735
N-(3,4-dipropoxyphenyl)-3-fluorobenzenesulfonamide
CID 26949915
4-methoxy-1-N,3-N-bis(4-methoxyphenyl)benzene-1,3-disulfonamide
CID 3106646
1-N,3-N-bis(4-chloro-2-fluoro-6-methoxyphenyl)-4-methoxybenzene-1,3-disulfonamide
CID 141157254
N-(3,4-difluorophenyl)-5-fluoro-2-methoxybenzenesulfonamide
CID 28560651
N-(4-fluoro-3-methoxyphenyl)-4-hydroxybenzenesulfonamide
CID 114840301
5-chloro-N-(3,4-dimethoxyphenyl)-2-methoxybenzenesulfonamide
CID 3706982
5-[(3,4-difluorophenyl)sulfonylamino]-2-methoxy-N,N-dimethylbenzenesulfonamide
CID 8519583
1-N,3-N-bis(2-ethoxy-3-fluorophenyl)-4-methoxybenzene-1,3-disulfonamide
CID 141157222
N-(3-chloro-4-fluorophenyl)-4-fluoro-3-methoxybenzenesulfonamide
CID 119041012
N-(4-chlorophenyl)-3-fluoro-4-methoxybenzenesulfonamide
CID 19109264

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-bis(4-fluoro-3-propoxyphenyl)-4-methoxybenzene-1,3-disulfonamide?
The IUPAC name of 1-N,3-N-bis(4-fluoro-3-propoxyphenyl)-4-methoxybenzene-1,3-disulfonamide (CID 141157115) is 1-N,3-N-bis(4-fluoro-3-propoxyphenyl)-4-methoxybenzene-1,3-disulfonamide.
What is the SMILES notation for 1-N,3-N-bis(4-fluoro-3-propoxyphenyl)-4-methoxybenzene-1,3-disulfonamide?
The canonical SMILES for 1-N,3-N-bis(4-fluoro-3-propoxyphenyl)-4-methoxybenzene-1,3-disulfonamide is CCCOc1cc(NS(=O)(=O)c2ccc(OC)c(S(=O)(=O)Nc3ccc(F)c(OCCC)c3)c2)ccc1F.
What is the InChIKey of 1-N,3-N-bis(4-fluoro-3-propoxyphenyl)-4-methoxybenzene-1,3-disulfonamide?
The InChIKey is DULYULIMMPGZTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F2N2O7S2/c1-4-12-35-23-14-17(6-9-20(23)26)28-37(30,31)19-8-11-22(34-3)25(16-19)38(32,33)29-18-7-10-21(27)24(15-18)36-13-5-2/h6-11,14-16,28-29H,4-5,12-13H2,1-3H3.
What are the key properties of 1-N,3-N-bis(4-fluoro-3-propoxyphenyl)-4-methoxybenzene-1,3-disulfonamide?
1-N,3-N-bis(4-fluoro-3-propoxyphenyl)-4-methoxybenzene-1,3-disulfonamide has a molecular weight of 570.64 g/mol, XLogP of 5.15, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-bis(4-fluoro-3-propoxyphenyl)-4-methoxybenzene-1,3-disulfonamide is sourced from PubChem (CID 141157115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).