N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-3,5-difluoro-4-methoxy-2-methylbenzenesulfonamide

C19H21ClF2N2O4S — CID 10160872

IUPACN-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-3,5-difluoro-4-methoxy-2-methylbenzenesulfonamide
SMILESCOc1c(F)cc(S(=O)(=O)Nc2ccc(Cl)c(O[C@@H]3CCN(C)C3)c2)c(C)c1F
InChIInChI=1S/C19H21ClF2N2O4S/c1-11-17(9-15(21)19(27-3)18(11)22)29(25,26)23-12-4-5-14(20)16(8-12)28-13-6-7-24(2)10-13/h4-5,8-9,13,23H,6-7,10H2,1-3H3/t13-/m1/s1
InChIKeyXPIILDVRVJVOSI-CYBMUJFWSA-N
MW446.90 g/mol
LogP3.82
Rot. Bonds6

About N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-3,5-difluoro-4-methoxy-2-methylbenzenesulfonamide

N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-3,5-difluoro-4-methoxy-2-methylbenzenesulfonamide (PubChem CID 10160872) has the molecular formula C19H21ClF2N2O4S and a molecular weight of 446.90 g/mol. Its IUPAC name is N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-3,5-difluoro-4-methoxy-2-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-3,5-difluoro-4-methoxy-2-methylbenzenesulfonamide
PubChem CID10160872
Molecular FormulaC19H21ClF2N2O4S
Molecular Weight446.90 g/mol
Exact Mass446.09
IUPAC NameN-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-3,5-difluoro-4-methoxy-2-methylbenzenesulfonamide
SMILESCOc1c(F)cc(S(=O)(=O)Nc2ccc(Cl)c(O[C@@H]3CCN(C)C3)c2)c(C)c1F
InChIInChI=1S/C19H21ClF2N2O4S/c1-11-17(9-15(21)19(27-3)18(11)22)29(25,26)23-12-4-5-14(20)16(8-12)28-13-6-7-24(2)10-13/h4-5,8-9,13,23H,6-7,10H2,1-3H3/t13-/m1/s1
InChIKeyXPIILDVRVJVOSI-CYBMUJFWSA-N
XLogP3.82
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.90
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-3,5-difluoro-4-methoxy-2-methylbenzenesulfonamide?
The IUPAC name of N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-3,5-difluoro-4-methoxy-2-methylbenzenesulfonamide (CID 10160872) is N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-3,5-difluoro-4-methoxy-2-methylbenzenesulfonamide.
What is the SMILES notation for N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-3,5-difluoro-4-methoxy-2-methylbenzenesulfonamide?
The canonical SMILES for N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-3,5-difluoro-4-methoxy-2-methylbenzenesulfonamide is COc1c(F)cc(S(=O)(=O)Nc2ccc(Cl)c(O[C@@H]3CCN(C)C3)c2)c(C)c1F.
What is the InChIKey of N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-3,5-difluoro-4-methoxy-2-methylbenzenesulfonamide?
The InChIKey is XPIILDVRVJVOSI-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H21ClF2N2O4S/c1-11-17(9-15(21)19(27-3)18(11)22)29(25,26)23-12-4-5-14(20)16(8-12)28-13-6-7-24(2)10-13/h4-5,8-9,13,23H,6-7,10H2,1-3H3/t13-/m1/s1.
What are the key properties of N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-3,5-difluoro-4-methoxy-2-methylbenzenesulfonamide?
N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-3,5-difluoro-4-methoxy-2-methylbenzenesulfonamide has a molecular weight of 446.90 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-3,5-difluoro-4-methoxy-2-methylbenzenesulfonamide is sourced from PubChem (CID 10160872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).