N-[4-chloro-3-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]-2,3,5,6-tetramethylbenzenesulfonamide

C21H27ClN2O3S — CID 10224097

IUPACN-[4-chloro-3-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]-2,3,5,6-tetramethylbenzenesulfonamide
SMILESCc1cc(C)c(C)c(S(=O)(=O)Nc2ccc(Cl)c(O[C@H]3CCN(C)C3)c2)c1C
InChIInChI=1S/C21H27ClN2O3S/c1-13-10-14(2)16(4)21(15(13)3)28(25,26)23-17-6-7-19(22)20(11-17)27-18-8-9-24(5)12-18/h6-7,10-11,18,23H,8-9,12H2,1-5H3/t18-/m0/s1
InChIKeyDSXSDRKLFBAWKF-SFHVURJKSA-N
MW422.98 g/mol
LogP4.46
Rot. Bonds5

About N-[4-chloro-3-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]-2,3,5,6-tetramethylbenzenesulfonamide

N-[4-chloro-3-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]-2,3,5,6-tetramethylbenzenesulfonamide (PubChem CID 10224097) has the molecular formula C21H27ClN2O3S and a molecular weight of 422.98 g/mol. Its IUPAC name is N-[4-chloro-3-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]-2,3,5,6-tetramethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-chloro-3-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]-2,3,5,6-tetramethylbenzenesulfonamide
PubChem CID10224097
Molecular FormulaC21H27ClN2O3S
Molecular Weight422.98 g/mol
Exact Mass422.14
IUPAC NameN-[4-chloro-3-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]-2,3,5,6-tetramethylbenzenesulfonamide
SMILESCc1cc(C)c(C)c(S(=O)(=O)Nc2ccc(Cl)c(O[C@H]3CCN(C)C3)c2)c1C
InChIInChI=1S/C21H27ClN2O3S/c1-13-10-14(2)16(4)21(15(13)3)28(25,26)23-17-6-7-19(22)20(11-17)27-18-8-9-24(5)12-18/h6-7,10-11,18,23H,8-9,12H2,1-5H3/t18-/m0/s1
InChIKeyDSXSDRKLFBAWKF-SFHVURJKSA-N
XLogP4.46
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.98
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]-2,3,5,6-tetramethylbenzenesulfonamide?
The IUPAC name of N-[4-chloro-3-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]-2,3,5,6-tetramethylbenzenesulfonamide (CID 10224097) is N-[4-chloro-3-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]-2,3,5,6-tetramethylbenzenesulfonamide.
What is the SMILES notation for N-[4-chloro-3-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]-2,3,5,6-tetramethylbenzenesulfonamide?
The canonical SMILES for N-[4-chloro-3-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]-2,3,5,6-tetramethylbenzenesulfonamide is Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccc(Cl)c(O[C@H]3CCN(C)C3)c2)c1C.
What is the InChIKey of N-[4-chloro-3-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]-2,3,5,6-tetramethylbenzenesulfonamide?
The InChIKey is DSXSDRKLFBAWKF-SFHVURJKSA-N. The full InChI is InChI=1S/C21H27ClN2O3S/c1-13-10-14(2)16(4)21(15(13)3)28(25,26)23-17-6-7-19(22)20(11-17)27-18-8-9-24(5)12-18/h6-7,10-11,18,23H,8-9,12H2,1-5H3/t18-/m0/s1.
What are the key properties of N-[4-chloro-3-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]-2,3,5,6-tetramethylbenzenesulfonamide?
N-[4-chloro-3-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]-2,3,5,6-tetramethylbenzenesulfonamide has a molecular weight of 422.98 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]-2,3,5,6-tetramethylbenzenesulfonamide is sourced from PubChem (CID 10224097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).