2,4-bis(methylsulfonyl)-N-[(1S)-1-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]aniline

C16H22N2O4S3 — CID 97018973

IUPAC2,4-bis(methylsulfonyl)-N-[(1S)-1-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]aniline
SMILESCC(C)c1nc([C@H](C)Nc2ccc(S(C)(=O)=O)cc2S(C)(=O)=O)cs1
InChIInChI=1S/C16H22N2O4S3/c1-10(2)16-18-14(9-23-16)11(3)17-13-7-6-12(24(4,19)20)8-15(13)25(5,21)22/h6-11,17H,1-5H3/t11-/m0/s1
InChIKeyMOLLIPOGZNESGE-NSHDSACASA-N
MW402.56 g/mol
LogP3.25
Rot. Bonds6

About 2,4-bis(methylsulfonyl)-N-[(1S)-1-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]aniline

2,4-bis(methylsulfonyl)-N-[(1S)-1-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]aniline (PubChem CID 97018973) has the molecular formula C16H22N2O4S3 and a molecular weight of 402.56 g/mol. Its IUPAC name is 2,4-bis(methylsulfonyl)-N-[(1S)-1-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]aniline.

Molecular Properties

Compound Name2,4-bis(methylsulfonyl)-N-[(1S)-1-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]aniline
PubChem CID97018973
Molecular FormulaC16H22N2O4S3
Molecular Weight402.56 g/mol
Exact Mass402.07
IUPAC Name2,4-bis(methylsulfonyl)-N-[(1S)-1-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]aniline
SMILESCC(C)c1nc([C@H](C)Nc2ccc(S(C)(=O)=O)cc2S(C)(=O)=O)cs1
InChIInChI=1S/C16H22N2O4S3/c1-10(2)16-18-14(9-23-16)11(3)17-13-7-6-12(24(4,19)20)8-15(13)25(5,21)22/h6-11,17H,1-5H3/t11-/m0/s1
InChIKeyMOLLIPOGZNESGE-NSHDSACASA-N
XLogP3.25
TPSA93.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.56
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,4-bis(methylsulfonyl)-N-[(1S)-1-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]aniline?
The IUPAC name of 2,4-bis(methylsulfonyl)-N-[(1S)-1-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]aniline (CID 97018973) is 2,4-bis(methylsulfonyl)-N-[(1S)-1-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]aniline.
What is the SMILES notation for 2,4-bis(methylsulfonyl)-N-[(1S)-1-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]aniline?
The canonical SMILES for 2,4-bis(methylsulfonyl)-N-[(1S)-1-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]aniline is CC(C)c1nc([C@H](C)Nc2ccc(S(C)(=O)=O)cc2S(C)(=O)=O)cs1.
What is the InChIKey of 2,4-bis(methylsulfonyl)-N-[(1S)-1-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]aniline?
The InChIKey is MOLLIPOGZNESGE-NSHDSACASA-N. The full InChI is InChI=1S/C16H22N2O4S3/c1-10(2)16-18-14(9-23-16)11(3)17-13-7-6-12(24(4,19)20)8-15(13)25(5,21)22/h6-11,17H,1-5H3/t11-/m0/s1.
What are the key properties of 2,4-bis(methylsulfonyl)-N-[(1S)-1-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]aniline?
2,4-bis(methylsulfonyl)-N-[(1S)-1-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]aniline has a molecular weight of 402.56 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(methylsulfonyl)-N-[(1S)-1-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]aniline is sourced from PubChem (CID 97018973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).