(2S)-N-[3-(azepan-1-ylsulfonyl)phenyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide

C22H26N4O5S2 — CID 135799423

IUPAC(2S)-N-[3-(azepan-1-ylsulfonyl)phenyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
SMILESC[C@H](/N=C1\NS(=O)(=O)c2ccccc21)C(=O)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C22H26N4O5S2/c1-16(23-21-19-11-4-5-12-20(19)32(28,29)25-21)22(27)24-17-9-8-10-18(15-17)33(30,31)26-13-6-2-3-7-14-26/h4-5,8-12,15-16H,2-3,6-7,13-14H2,1H3,(H,23,25)(H,24,27)/t16-/m0/s1
InChIKeyIVHYNSJROCIZJR-INIZCTEOSA-N
MW490.61 g/mol
LogP2.32
Rot. Bonds5

About (2S)-N-[3-(azepan-1-ylsulfonyl)phenyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide

(2S)-N-[3-(azepan-1-ylsulfonyl)phenyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide (PubChem CID 135799423) has the molecular formula C22H26N4O5S2 and a molecular weight of 490.61 g/mol. Its IUPAC name is (2S)-N-[3-(azepan-1-ylsulfonyl)phenyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide.

Molecular Properties

Compound Name(2S)-N-[3-(azepan-1-ylsulfonyl)phenyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
PubChem CID135799423
Molecular FormulaC22H26N4O5S2
Molecular Weight490.61 g/mol
Exact Mass490.13
IUPAC Name(2S)-N-[3-(azepan-1-ylsulfonyl)phenyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
SMILESC[C@H](/N=C1\NS(=O)(=O)c2ccccc21)C(=O)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C22H26N4O5S2/c1-16(23-21-19-11-4-5-12-20(19)32(28,29)25-21)22(27)24-17-9-8-10-18(15-17)33(30,31)26-13-6-2-3-7-14-26/h4-5,8-12,15-16H,2-3,6-7,13-14H2,1H3,(H,23,25)(H,24,27)/t16-/m0/s1
InChIKeyIVHYNSJROCIZJR-INIZCTEOSA-N
XLogP2.32
TPSA125.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.61
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(3-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 154772916
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[3-(furan-2-ylmethylsulfamoyl)phenyl]propanamide
CID 135687356
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[3-(ethylaminomethyl)phenyl]propanamide;hydrochloride
CID 137140966
(2S)-N-[4-(difluoromethoxy)phenyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
CID 135625193
2-bromo-N-(3-pyrrolidin-1-ylsulfonylphenyl)butanamide
CID 62855752
2-bromo-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
CID 60651214
4-fluoro-N-[3-methyl-1-oxo-1-(3-piperidin-1-ylsulfonylanilino)butan-2-yl]benzamide
CID 43005167
2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-(3-piperidin-1-ylsulfonylphenyl)propanamide
CID 55308746
(2S)-2-(4-methylphenyl)sulfanyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 9404178
(2S)-2-(carbamoylamino)-4-methyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)pentanamide
CID 40880076
2-amino-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]propanamide;dihydrochloride
CID 119864412
(3R)-3-phenyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)butanamide
CID 7926305

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[3-(azepan-1-ylsulfonyl)phenyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide?
The IUPAC name of (2S)-N-[3-(azepan-1-ylsulfonyl)phenyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide (CID 135799423) is (2S)-N-[3-(azepan-1-ylsulfonyl)phenyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide.
What is the SMILES notation for (2S)-N-[3-(azepan-1-ylsulfonyl)phenyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide?
The canonical SMILES for (2S)-N-[3-(azepan-1-ylsulfonyl)phenyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide is C[C@H](/N=C1\NS(=O)(=O)c2ccccc21)C(=O)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1.
What is the InChIKey of (2S)-N-[3-(azepan-1-ylsulfonyl)phenyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide?
The InChIKey is IVHYNSJROCIZJR-INIZCTEOSA-N. The full InChI is InChI=1S/C22H26N4O5S2/c1-16(23-21-19-11-4-5-12-20(19)32(28,29)25-21)22(27)24-17-9-8-10-18(15-17)33(30,31)26-13-6-2-3-7-14-26/h4-5,8-12,15-16H,2-3,6-7,13-14H2,1H3,(H,23,25)(H,24,27)/t16-/m0/s1.
What are the key properties of (2S)-N-[3-(azepan-1-ylsulfonyl)phenyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide?
(2S)-N-[3-(azepan-1-ylsulfonyl)phenyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide has a molecular weight of 490.61 g/mol, XLogP of 2.32, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[3-(azepan-1-ylsulfonyl)phenyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide is sourced from PubChem (CID 135799423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).