(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one

C21H23FN4O5S2 — CID 135686729

IUPAC(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one
SMILESC[C@H](/N=C1\NS(=O)(=O)c2ccccc21)C(=O)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C21H23FN4O5S2/c1-15(23-20-18-5-2-3-6-19(18)32(28,29)24-20)21(27)25-11-4-12-26(14-13-25)33(30,31)17-9-7-16(22)8-10-17/h2-3,5-10,15H,4,11-14H2,1H3,(H,23,24)/t15-/m0/s1
InChIKeyQRCXLLZAMTXOMH-HNNXBMFYSA-N
MW494.57 g/mol
LogP1.18
Rot. Bonds4

About (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one

(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one (PubChem CID 135686729) has the molecular formula C21H23FN4O5S2 and a molecular weight of 494.57 g/mol. Its IUPAC name is (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one
PubChem CID135686729
Molecular FormulaC21H23FN4O5S2
Molecular Weight494.57 g/mol
Exact Mass494.11
IUPAC Name(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one
SMILESC[C@H](/N=C1\NS(=O)(=O)c2ccccc21)C(=O)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C21H23FN4O5S2/c1-15(23-20-18-5-2-3-6-19(18)32(28,29)24-20)21(27)25-11-4-12-26(14-13-25)33(30,31)17-9-7-16(22)8-10-17/h2-3,5-10,15H,4,11-14H2,1H3,(H,23,24)/t15-/m0/s1
InChIKeyQRCXLLZAMTXOMH-HNNXBMFYSA-N
XLogP1.18
TPSA116.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.57
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one (CID 135686729) is (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one is C[C@H](/N=C1\NS(=O)(=O)c2ccccc21)C(=O)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is QRCXLLZAMTXOMH-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H23FN4O5S2/c1-15(23-20-18-5-2-3-6-19(18)32(28,29)24-20)21(27)25-11-4-12-26(14-13-25)33(30,31)17-9-7-16(22)8-10-17/h2-3,5-10,15H,4,11-14H2,1H3,(H,23,24)/t15-/m0/s1.
What are the key properties of (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one?
(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 494.57 g/mol, XLogP of 1.18, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 135686729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).