(1S,2S)-1-(2-cyano-4-fluorophenyl)-1-methoxy-N,N-bis[(4-methoxyphenyl)methyl]propane-2-sulfonamide

C27H29FN2O5S — CID 122702409

IUPAC(1S,2S)-1-(2-cyano-4-fluorophenyl)-1-methoxy-N,N-bis[(4-methoxyphenyl)methyl]propane-2-sulfonamide
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)[C@@H](C)[C@@H](OC)c2ccc(F)cc2C#N)cc1
InChIInChI=1S/C27H29FN2O5S/c1-19(27(35-4)26-14-9-23(28)15-22(26)16-29)36(31,32)30(17-20-5-10-24(33-2)11-6-20)18-21-7-12-25(34-3)13-8-21/h5-15,19,27H,17-18H2,1-4H3/t19-,27+/m0/s1
InChIKeySJCDANOTHHGNRW-UZTOHYMASA-N
MW512.60 g/mol
LogP4.82
Rot. Bonds11

About (1S,2S)-1-(2-cyano-4-fluorophenyl)-1-methoxy-N,N-bis[(4-methoxyphenyl)methyl]propane-2-sulfonamide

(1S,2S)-1-(2-cyano-4-fluorophenyl)-1-methoxy-N,N-bis[(4-methoxyphenyl)methyl]propane-2-sulfonamide (PubChem CID 122702409) has the molecular formula C27H29FN2O5S and a molecular weight of 512.60 g/mol. Its IUPAC name is (1S,2S)-1-(2-cyano-4-fluorophenyl)-1-methoxy-N,N-bis[(4-methoxyphenyl)methyl]propane-2-sulfonamide.

Molecular Properties

Compound Name(1S,2S)-1-(2-cyano-4-fluorophenyl)-1-methoxy-N,N-bis[(4-methoxyphenyl)methyl]propane-2-sulfonamide
PubChem CID122702409
Molecular FormulaC27H29FN2O5S
Molecular Weight512.60 g/mol
Exact Mass512.18
IUPAC Name(1S,2S)-1-(2-cyano-4-fluorophenyl)-1-methoxy-N,N-bis[(4-methoxyphenyl)methyl]propane-2-sulfonamide
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)[C@@H](C)[C@@H](OC)c2ccc(F)cc2C#N)cc1
InChIInChI=1S/C27H29FN2O5S/c1-19(27(35-4)26-14-9-23(28)15-22(26)16-29)36(31,32)30(17-20-5-10-24(33-2)11-6-20)18-21-7-12-25(34-3)13-8-21/h5-15,19,27H,17-18H2,1-4H3/t19-,27+/m0/s1
InChIKeySJCDANOTHHGNRW-UZTOHYMASA-N
XLogP4.82
TPSA88.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.60
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1S,2S)-1-(2-cyano-4-fluorophenyl)-1-methoxy-N,N-bis[(4-methoxyphenyl)methyl]propane-2-sulfonamide?
The IUPAC name of (1S,2S)-1-(2-cyano-4-fluorophenyl)-1-methoxy-N,N-bis[(4-methoxyphenyl)methyl]propane-2-sulfonamide (CID 122702409) is (1S,2S)-1-(2-cyano-4-fluorophenyl)-1-methoxy-N,N-bis[(4-methoxyphenyl)methyl]propane-2-sulfonamide.
What is the SMILES notation for (1S,2S)-1-(2-cyano-4-fluorophenyl)-1-methoxy-N,N-bis[(4-methoxyphenyl)methyl]propane-2-sulfonamide?
The canonical SMILES for (1S,2S)-1-(2-cyano-4-fluorophenyl)-1-methoxy-N,N-bis[(4-methoxyphenyl)methyl]propane-2-sulfonamide is COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)[C@@H](C)[C@@H](OC)c2ccc(F)cc2C#N)cc1.
What is the InChIKey of (1S,2S)-1-(2-cyano-4-fluorophenyl)-1-methoxy-N,N-bis[(4-methoxyphenyl)methyl]propane-2-sulfonamide?
The InChIKey is SJCDANOTHHGNRW-UZTOHYMASA-N. The full InChI is InChI=1S/C27H29FN2O5S/c1-19(27(35-4)26-14-9-23(28)15-22(26)16-29)36(31,32)30(17-20-5-10-24(33-2)11-6-20)18-21-7-12-25(34-3)13-8-21/h5-15,19,27H,17-18H2,1-4H3/t19-,27+/m0/s1.
What are the key properties of (1S,2S)-1-(2-cyano-4-fluorophenyl)-1-methoxy-N,N-bis[(4-methoxyphenyl)methyl]propane-2-sulfonamide?
(1S,2S)-1-(2-cyano-4-fluorophenyl)-1-methoxy-N,N-bis[(4-methoxyphenyl)methyl]propane-2-sulfonamide has a molecular weight of 512.60 g/mol, XLogP of 4.82, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-1-(2-cyano-4-fluorophenyl)-1-methoxy-N,N-bis[(4-methoxyphenyl)methyl]propane-2-sulfonamide is sourced from PubChem (CID 122702409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).