N-[(1S)-2,2,2-trichloro-1-(cyclopentylamino)ethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide

C16H18Cl3N3O4S — CID 1192101

IUPACN-[(1S)-2,2,2-trichloro-1-(cyclopentylamino)ethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
SMILESO=C(CN1C(=O)c2ccccc2S1(=O)=O)N[C@H](NC1CCCC1)C(Cl)(Cl)Cl
InChIInChI=1S/C16H18Cl3N3O4S/c17-16(18,19)15(20-10-5-1-2-6-10)21-13(23)9-22-14(24)11-7-3-4-8-12(11)27(22,25)26/h3-4,7-8,10,15,20H,1-2,5-6,9H2,(H,21,23)/t15-/m0/s1
InChIKeyFMBVEHCVMAYCMW-HNNXBMFYSA-N
MW454.76 g/mol
LogP2.18
Rot. Bonds5

About N-[(1S)-2,2,2-trichloro-1-(cyclopentylamino)ethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide

N-[(1S)-2,2,2-trichloro-1-(cyclopentylamino)ethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide (PubChem CID 1192101) has the molecular formula C16H18Cl3N3O4S and a molecular weight of 454.76 g/mol. Its IUPAC name is N-[(1S)-2,2,2-trichloro-1-(cyclopentylamino)ethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound NameN-[(1S)-2,2,2-trichloro-1-(cyclopentylamino)ethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
PubChem CID1192101
Molecular FormulaC16H18Cl3N3O4S
Molecular Weight454.76 g/mol
Exact Mass453.01
IUPAC NameN-[(1S)-2,2,2-trichloro-1-(cyclopentylamino)ethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
SMILESO=C(CN1C(=O)c2ccccc2S1(=O)=O)N[C@H](NC1CCCC1)C(Cl)(Cl)Cl
InChIInChI=1S/C16H18Cl3N3O4S/c17-16(18,19)15(20-10-5-1-2-6-10)21-13(23)9-22-14(24)11-7-3-4-8-12(11)27(22,25)26/h3-4,7-8,10,15,20H,1-2,5-6,9H2,(H,21,23)/t15-/m0/s1
InChIKeyFMBVEHCVMAYCMW-HNNXBMFYSA-N
XLogP2.18
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.76
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2,2,2-trichloro-1-(cyclopentylamino)ethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide?
The IUPAC name of N-[(1S)-2,2,2-trichloro-1-(cyclopentylamino)ethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide (CID 1192101) is N-[(1S)-2,2,2-trichloro-1-(cyclopentylamino)ethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide.
What is the SMILES notation for N-[(1S)-2,2,2-trichloro-1-(cyclopentylamino)ethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide?
The canonical SMILES for N-[(1S)-2,2,2-trichloro-1-(cyclopentylamino)ethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide is O=C(CN1C(=O)c2ccccc2S1(=O)=O)N[C@H](NC1CCCC1)C(Cl)(Cl)Cl.
What is the InChIKey of N-[(1S)-2,2,2-trichloro-1-(cyclopentylamino)ethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide?
The InChIKey is FMBVEHCVMAYCMW-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H18Cl3N3O4S/c17-16(18,19)15(20-10-5-1-2-6-10)21-13(23)9-22-14(24)11-7-3-4-8-12(11)27(22,25)26/h3-4,7-8,10,15,20H,1-2,5-6,9H2,(H,21,23)/t15-/m0/s1.
What are the key properties of N-[(1S)-2,2,2-trichloro-1-(cyclopentylamino)ethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide?
N-[(1S)-2,2,2-trichloro-1-(cyclopentylamino)ethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide has a molecular weight of 454.76 g/mol, XLogP of 2.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2,2,2-trichloro-1-(cyclopentylamino)ethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 1192101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).