2-[2-[(3-chloro-2-methylphenyl)sulfonylamino]-1,3-thiazol-4-yl]-N-methyl-N-[(1S)-1-phenylethyl]acetamide

C21H22ClN3O3S2 — CID 87545698

IUPAC2-[2-[(3-chloro-2-methylphenyl)sulfonylamino]-1,3-thiazol-4-yl]-N-methyl-N-[(1S)-1-phenylethyl]acetamide
SMILESCc1c(Cl)cccc1S(=O)(=O)Nc1nc(CC(=O)N(C)[C@@H](C)c2ccccc2)cs1
InChIInChI=1S/C21H22ClN3O3S2/c1-14-18(22)10-7-11-19(14)30(27,28)24-21-23-17(13-29-21)12-20(26)25(3)15(2)16-8-5-4-6-9-16/h4-11,13,15H,12H2,1-3H3,(H,23,24)/t15-/m0/s1
InChIKeyCIHVZGFDMUAGRZ-HNNXBMFYSA-N
MW464.01 g/mol
LogP4.67
Rot. Bonds7

About 2-[2-[(3-chloro-2-methylphenyl)sulfonylamino]-1,3-thiazol-4-yl]-N-methyl-N-[(1S)-1-phenylethyl]acetamide

2-[2-[(3-chloro-2-methylphenyl)sulfonylamino]-1,3-thiazol-4-yl]-N-methyl-N-[(1S)-1-phenylethyl]acetamide (PubChem CID 87545698) has the molecular formula C21H22ClN3O3S2 and a molecular weight of 464.01 g/mol. Its IUPAC name is 2-[2-[(3-chloro-2-methylphenyl)sulfonylamino]-1,3-thiazol-4-yl]-N-methyl-N-[(1S)-1-phenylethyl]acetamide.

Molecular Properties

Compound Name2-[2-[(3-chloro-2-methylphenyl)sulfonylamino]-1,3-thiazol-4-yl]-N-methyl-N-[(1S)-1-phenylethyl]acetamide
PubChem CID87545698
Molecular FormulaC21H22ClN3O3S2
Molecular Weight464.01 g/mol
Exact Mass463.08
IUPAC Name2-[2-[(3-chloro-2-methylphenyl)sulfonylamino]-1,3-thiazol-4-yl]-N-methyl-N-[(1S)-1-phenylethyl]acetamide
SMILESCc1c(Cl)cccc1S(=O)(=O)Nc1nc(CC(=O)N(C)[C@@H](C)c2ccccc2)cs1
InChIInChI=1S/C21H22ClN3O3S2/c1-14-18(22)10-7-11-19(14)30(27,28)24-21-23-17(13-29-21)12-20(26)25(3)15(2)16-8-5-4-6-9-16/h4-11,13,15H,12H2,1-3H3,(H,23,24)/t15-/m0/s1
InChIKeyCIHVZGFDMUAGRZ-HNNXBMFYSA-N
XLogP4.67
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.01
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-chloro-2-methylphenyl)sulfonylamino]-1,3-thiazol-4-yl]-N-methyl-N-[(1S)-1-phenylethyl]acetamide?
The IUPAC name of 2-[2-[(3-chloro-2-methylphenyl)sulfonylamino]-1,3-thiazol-4-yl]-N-methyl-N-[(1S)-1-phenylethyl]acetamide (CID 87545698) is 2-[2-[(3-chloro-2-methylphenyl)sulfonylamino]-1,3-thiazol-4-yl]-N-methyl-N-[(1S)-1-phenylethyl]acetamide.
What is the SMILES notation for 2-[2-[(3-chloro-2-methylphenyl)sulfonylamino]-1,3-thiazol-4-yl]-N-methyl-N-[(1S)-1-phenylethyl]acetamide?
The canonical SMILES for 2-[2-[(3-chloro-2-methylphenyl)sulfonylamino]-1,3-thiazol-4-yl]-N-methyl-N-[(1S)-1-phenylethyl]acetamide is Cc1c(Cl)cccc1S(=O)(=O)Nc1nc(CC(=O)N(C)[C@@H](C)c2ccccc2)cs1.
What is the InChIKey of 2-[2-[(3-chloro-2-methylphenyl)sulfonylamino]-1,3-thiazol-4-yl]-N-methyl-N-[(1S)-1-phenylethyl]acetamide?
The InChIKey is CIHVZGFDMUAGRZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H22ClN3O3S2/c1-14-18(22)10-7-11-19(14)30(27,28)24-21-23-17(13-29-21)12-20(26)25(3)15(2)16-8-5-4-6-9-16/h4-11,13,15H,12H2,1-3H3,(H,23,24)/t15-/m0/s1.
What are the key properties of 2-[2-[(3-chloro-2-methylphenyl)sulfonylamino]-1,3-thiazol-4-yl]-N-methyl-N-[(1S)-1-phenylethyl]acetamide?
2-[2-[(3-chloro-2-methylphenyl)sulfonylamino]-1,3-thiazol-4-yl]-N-methyl-N-[(1S)-1-phenylethyl]acetamide has a molecular weight of 464.01 g/mol, XLogP of 4.67, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-chloro-2-methylphenyl)sulfonylamino]-1,3-thiazol-4-yl]-N-methyl-N-[(1S)-1-phenylethyl]acetamide is sourced from PubChem (CID 87545698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).