3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(3-pyrrolidin-1-ylsulfonylphenyl)propanamide

C20H22N4O5S2 — CID 154772916

IUPAC3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(3-pyrrolidin-1-ylsulfonylphenyl)propanamide
SMILESO=C(CC/N=C1\NS(=O)(=O)c2ccccc21)Nc1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C20H22N4O5S2/c25-19(10-11-21-20-17-8-1-2-9-18(17)30(26,27)23-20)22-15-6-5-7-16(14-15)31(28,29)24-12-3-4-13-24/h1-2,5-9,14H,3-4,10-13H2,(H,21,23)(H,22,25)
InChIKeyYCBHMLOPTLBMQV-UHFFFAOYSA-N
MW462.55 g/mol
LogP1.54
Rot. Bonds6

About 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(3-pyrrolidin-1-ylsulfonylphenyl)propanamide

3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(3-pyrrolidin-1-ylsulfonylphenyl)propanamide (PubChem CID 154772916) has the molecular formula C20H22N4O5S2 and a molecular weight of 462.55 g/mol. Its IUPAC name is 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(3-pyrrolidin-1-ylsulfonylphenyl)propanamide.

Molecular Properties

Compound Name3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(3-pyrrolidin-1-ylsulfonylphenyl)propanamide
PubChem CID154772916
Molecular FormulaC20H22N4O5S2
Molecular Weight462.55 g/mol
Exact Mass462.10
IUPAC Name3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(3-pyrrolidin-1-ylsulfonylphenyl)propanamide
SMILESO=C(CC/N=C1\NS(=O)(=O)c2ccccc21)Nc1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C20H22N4O5S2/c25-19(10-11-21-20-17-8-1-2-9-18(17)30(26,27)23-20)22-15-6-5-7-16(14-15)31(28,29)24-12-3-4-13-24/h1-2,5-9,14H,3-4,10-13H2,(H,21,23)(H,22,25)
InChIKeyYCBHMLOPTLBMQV-UHFFFAOYSA-N
XLogP1.54
TPSA125.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 51.54
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

(2S)-N-[3-(azepan-1-ylsulfonyl)phenyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
CID 135799423
2-bromo-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
CID 60651214
4-(1,3-dioxoisoindol-2-yl)-N-(3-piperidin-1-ylsulfonylphenyl)butanamide
CID 31009302
2-(1-adamantyl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 4810691
4-amino-N-(3-piperidin-1-ylsulfonylphenyl)butanamide
CID 119262517
N-(3-piperidin-1-ylsulfonylphenyl)pentanamide
CID 8883555
N-[3-(azepan-1-ylsulfonyl)phenyl]-2-phenylacetamide
CID 4785250
3-(4-fluorophenyl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 30684734
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 135728955
2-naphthalen-1-yl-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
CID 7926207
4-(4-fluorophenyl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)butanamide
CID 110312103
3-(4-chlorophenyl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 24554825

Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(3-pyrrolidin-1-ylsulfonylphenyl)propanamide?
The IUPAC name of 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(3-pyrrolidin-1-ylsulfonylphenyl)propanamide (CID 154772916) is 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(3-pyrrolidin-1-ylsulfonylphenyl)propanamide.
What is the SMILES notation for 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(3-pyrrolidin-1-ylsulfonylphenyl)propanamide?
The canonical SMILES for 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(3-pyrrolidin-1-ylsulfonylphenyl)propanamide is O=C(CC/N=C1\NS(=O)(=O)c2ccccc21)Nc1cccc(S(=O)(=O)N2CCCC2)c1.
What is the InChIKey of 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(3-pyrrolidin-1-ylsulfonylphenyl)propanamide?
The InChIKey is YCBHMLOPTLBMQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O5S2/c25-19(10-11-21-20-17-8-1-2-9-18(17)30(26,27)23-20)22-15-6-5-7-16(14-15)31(28,29)24-12-3-4-13-24/h1-2,5-9,14H,3-4,10-13H2,(H,21,23)(H,22,25).
What are the key properties of 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(3-pyrrolidin-1-ylsulfonylphenyl)propanamide?
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(3-pyrrolidin-1-ylsulfonylphenyl)propanamide has a molecular weight of 462.55 g/mol, XLogP of 1.54, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(3-pyrrolidin-1-ylsulfonylphenyl)propanamide is sourced from PubChem (CID 154772916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).