(1S,2S)-1-(5-chloro-2-pyridinyl)-1-hydroxy-N,N-bis[(4-methoxyphenyl)methyl]propane-2-sulfonamide

C24H27ClN2O5S — CID 122701832

IUPAC(1S,2S)-1-(5-chloro-2-pyridinyl)-1-hydroxy-N,N-bis[(4-methoxyphenyl)methyl]propane-2-sulfonamide
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)[C@@H](C)[C@@H](O)c2ccc(Cl)cn2)cc1
InChIInChI=1S/C24H27ClN2O5S/c1-17(24(28)23-13-8-20(25)14-26-23)33(29,30)27(15-18-4-9-21(31-2)10-5-18)16-19-6-11-22(32-3)12-7-19/h4-14,17,24,28H,15-16H2,1-3H3/t17-,24+/m0/s1
InChIKeyPFPPLRCHUPHQPC-BXKMTCNYSA-N
MW491.01 g/mol
LogP4.21
Rot. Bonds10

About (1S,2S)-1-(5-chloro-2-pyridinyl)-1-hydroxy-N,N-bis[(4-methoxyphenyl)methyl]propane-2-sulfonamide

(1S,2S)-1-(5-chloro-2-pyridinyl)-1-hydroxy-N,N-bis[(4-methoxyphenyl)methyl]propane-2-sulfonamide (PubChem CID 122701832) has the molecular formula C24H27ClN2O5S and a molecular weight of 491.01 g/mol. Its IUPAC name is (1S,2S)-1-(5-chloro-2-pyridinyl)-1-hydroxy-N,N-bis[(4-methoxyphenyl)methyl]propane-2-sulfonamide.

Molecular Properties

Compound Name(1S,2S)-1-(5-chloro-2-pyridinyl)-1-hydroxy-N,N-bis[(4-methoxyphenyl)methyl]propane-2-sulfonamide
PubChem CID122701832
Molecular FormulaC24H27ClN2O5S
Molecular Weight491.01 g/mol
Exact Mass490.13
IUPAC Name(1S,2S)-1-(5-chloro-2-pyridinyl)-1-hydroxy-N,N-bis[(4-methoxyphenyl)methyl]propane-2-sulfonamide
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)[C@@H](C)[C@@H](O)c2ccc(Cl)cn2)cc1
InChIInChI=1S/C24H27ClN2O5S/c1-17(24(28)23-13-8-20(25)14-26-23)33(29,30)27(15-18-4-9-21(31-2)10-5-18)16-19-6-11-22(32-3)12-7-19/h4-14,17,24,28H,15-16H2,1-3H3/t17-,24+/m0/s1
InChIKeyPFPPLRCHUPHQPC-BXKMTCNYSA-N
XLogP4.21
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.01
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1S,2S)-1-(5-chloro-2-pyridinyl)-1-hydroxy-N,N-bis[(4-methoxyphenyl)methyl]propane-2-sulfonamide?
The IUPAC name of (1S,2S)-1-(5-chloro-2-pyridinyl)-1-hydroxy-N,N-bis[(4-methoxyphenyl)methyl]propane-2-sulfonamide (CID 122701832) is (1S,2S)-1-(5-chloro-2-pyridinyl)-1-hydroxy-N,N-bis[(4-methoxyphenyl)methyl]propane-2-sulfonamide.
What is the SMILES notation for (1S,2S)-1-(5-chloro-2-pyridinyl)-1-hydroxy-N,N-bis[(4-methoxyphenyl)methyl]propane-2-sulfonamide?
The canonical SMILES for (1S,2S)-1-(5-chloro-2-pyridinyl)-1-hydroxy-N,N-bis[(4-methoxyphenyl)methyl]propane-2-sulfonamide is COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)[C@@H](C)[C@@H](O)c2ccc(Cl)cn2)cc1.
What is the InChIKey of (1S,2S)-1-(5-chloro-2-pyridinyl)-1-hydroxy-N,N-bis[(4-methoxyphenyl)methyl]propane-2-sulfonamide?
The InChIKey is PFPPLRCHUPHQPC-BXKMTCNYSA-N. The full InChI is InChI=1S/C24H27ClN2O5S/c1-17(24(28)23-13-8-20(25)14-26-23)33(29,30)27(15-18-4-9-21(31-2)10-5-18)16-19-6-11-22(32-3)12-7-19/h4-14,17,24,28H,15-16H2,1-3H3/t17-,24+/m0/s1.
What are the key properties of (1S,2S)-1-(5-chloro-2-pyridinyl)-1-hydroxy-N,N-bis[(4-methoxyphenyl)methyl]propane-2-sulfonamide?
(1S,2S)-1-(5-chloro-2-pyridinyl)-1-hydroxy-N,N-bis[(4-methoxyphenyl)methyl]propane-2-sulfonamide has a molecular weight of 491.01 g/mol, XLogP of 4.21, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-1-(5-chloro-2-pyridinyl)-1-hydroxy-N,N-bis[(4-methoxyphenyl)methyl]propane-2-sulfonamide is sourced from PubChem (CID 122701832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).