1-[3-(azepan-1-ylsulfonyl)phenyl]-2-(1,3-benzothiazol-2-ylamino)ethanone

C21H23N3O3S2 — CID 110829148

IUPAC1-[3-(azepan-1-ylsulfonyl)phenyl]-2-(1,3-benzothiazol-2-ylamino)ethanone
SMILESO=C(CNc1nc2ccccc2s1)c1cccc(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C21H23N3O3S2/c25-19(15-22-21-23-18-10-3-4-11-20(18)28-21)16-8-7-9-17(14-16)29(26,27)24-12-5-1-2-6-13-24/h3-4,7-11,14H,1-2,5-6,12-13,15H2,(H,22,23)
InChIKeyDEQLDMQIAXUHKZ-UHFFFAOYSA-N
MW429.57 g/mol
LogP4.16
Rot. Bonds6

About 1-[3-(azepan-1-ylsulfonyl)phenyl]-2-(1,3-benzothiazol-2-ylamino)ethanone

1-[3-(azepan-1-ylsulfonyl)phenyl]-2-(1,3-benzothiazol-2-ylamino)ethanone (PubChem CID 110829148) has the molecular formula C21H23N3O3S2 and a molecular weight of 429.57 g/mol. Its IUPAC name is 1-[3-(azepan-1-ylsulfonyl)phenyl]-2-(1,3-benzothiazol-2-ylamino)ethanone.

Molecular Properties

Compound Name1-[3-(azepan-1-ylsulfonyl)phenyl]-2-(1,3-benzothiazol-2-ylamino)ethanone
PubChem CID110829148
Molecular FormulaC21H23N3O3S2
Molecular Weight429.57 g/mol
Exact Mass429.12
IUPAC Name1-[3-(azepan-1-ylsulfonyl)phenyl]-2-(1,3-benzothiazol-2-ylamino)ethanone
SMILESO=C(CNc1nc2ccccc2s1)c1cccc(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C21H23N3O3S2/c25-19(15-22-21-23-18-10-3-4-11-20(18)28-21)16-8-7-9-17(14-16)29(26,27)24-12-5-1-2-6-13-24/h3-4,7-11,14H,1-2,5-6,12-13,15H2,(H,22,23)
InChIKeyDEQLDMQIAXUHKZ-UHFFFAOYSA-N
XLogP4.16
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.57
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 110829001
1-[3-(azepan-1-ylsulfonyl)phenyl]-2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]ethanone
CID 110829140
1-[3-(azepan-1-ylsulfonyl)phenyl]-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)ethanone
CID 110829196
2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 110829414
1,3-benzothiazol-2-ylmethyl 3-piperidin-1-ylsulfonylbenzoate
CID 2361437
ethyl 2-[[2-(3-morpholin-4-ylsulfonylphenyl)-2-oxoethyl]amino]-1,3-benzothiazole-6-carboxylate
CID 110829557
1-[3-(azepan-1-ylsulfonyl)phenyl]-2-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]ethanone
CID 110829098
2-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 110828958
2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 110829061
1-[3-(azepan-1-ylsulfonyl)phenyl]-2-(2-bromoanilino)ethanone
CID 110824552
2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-1-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 110829287
N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-piperidin-1-ylsulfonylbenzamide
CID 16644145

Frequently Asked Questions

What is the IUPAC name of 1-[3-(azepan-1-ylsulfonyl)phenyl]-2-(1,3-benzothiazol-2-ylamino)ethanone?
The IUPAC name of 1-[3-(azepan-1-ylsulfonyl)phenyl]-2-(1,3-benzothiazol-2-ylamino)ethanone (CID 110829148) is 1-[3-(azepan-1-ylsulfonyl)phenyl]-2-(1,3-benzothiazol-2-ylamino)ethanone.
What is the SMILES notation for 1-[3-(azepan-1-ylsulfonyl)phenyl]-2-(1,3-benzothiazol-2-ylamino)ethanone?
The canonical SMILES for 1-[3-(azepan-1-ylsulfonyl)phenyl]-2-(1,3-benzothiazol-2-ylamino)ethanone is O=C(CNc1nc2ccccc2s1)c1cccc(S(=O)(=O)N2CCCCCC2)c1.
What is the InChIKey of 1-[3-(azepan-1-ylsulfonyl)phenyl]-2-(1,3-benzothiazol-2-ylamino)ethanone?
The InChIKey is DEQLDMQIAXUHKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S2/c25-19(15-22-21-23-18-10-3-4-11-20(18)28-21)16-8-7-9-17(14-16)29(26,27)24-12-5-1-2-6-13-24/h3-4,7-11,14H,1-2,5-6,12-13,15H2,(H,22,23).
What are the key properties of 1-[3-(azepan-1-ylsulfonyl)phenyl]-2-(1,3-benzothiazol-2-ylamino)ethanone?
1-[3-(azepan-1-ylsulfonyl)phenyl]-2-(1,3-benzothiazol-2-ylamino)ethanone has a molecular weight of 429.57 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(azepan-1-ylsulfonyl)phenyl]-2-(1,3-benzothiazol-2-ylamino)ethanone is sourced from PubChem (CID 110829148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).