4-(azepan-1-ylsulfonyl)-N-(4-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide

C22H24ClN3O3S2 — CID 4612440

IUPAC4-(azepan-1-ylsulfonyl)-N-(4-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)sc2cccc(Cl)c21
InChIInChI=1S/C22H24ClN3O3S2/c1-2-26-20-18(23)8-7-9-19(20)30-22(26)24-21(27)16-10-12-17(13-11-16)31(28,29)25-14-5-3-4-6-15-25/h7-13H,2-6,14-15H2,1H3/b24-22-
InChIKeyUUWWGELBYMHKGH-GYHWCHFESA-N
MW478.04 g/mol
LogP4.68
Rot. Bonds4

About 4-(azepan-1-ylsulfonyl)-N-(4-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide

4-(azepan-1-ylsulfonyl)-N-(4-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 4612440) has the molecular formula C22H24ClN3O3S2 and a molecular weight of 478.04 g/mol. Its IUPAC name is 4-(azepan-1-ylsulfonyl)-N-(4-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

Compound Name4-(azepan-1-ylsulfonyl)-N-(4-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide
PubChem CID4612440
Molecular FormulaC22H24ClN3O3S2
Molecular Weight478.04 g/mol
Exact Mass477.09
IUPAC Name4-(azepan-1-ylsulfonyl)-N-(4-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)sc2cccc(Cl)c21
InChIInChI=1S/C22H24ClN3O3S2/c1-2-26-20-18(23)8-7-9-19(20)30-22(26)24-21(27)16-10-12-17(13-11-16)31(28,29)25-14-5-3-4-6-15-25/h7-13H,2-6,14-15H2,1H3/b24-22-
InChIKeyUUWWGELBYMHKGH-GYHWCHFESA-N
XLogP4.68
TPSA71.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.04
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
CID 5189423
N-(4-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 41235566
N-(3-ethyl-4-fluoro-1,3-benzothiazol-2-ylidene)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide
CID 4649640
N-(5-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-piperidin-1-ylsulfonylbenzamide
CID 4686327
4-(azepan-1-ylsulfonyl)-N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide
CID 42388053
4-(azepan-1-ylsulfonyl)-N-(4,6-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43946147
ethyl 2-[5-chloro-4-methyl-2-(4-pyrrolidin-1-ylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41203863
methyl 2-[4-chloro-2-[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43942093
4-(azepan-1-ylsulfonyl)-N-(4,7-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4147162
N-(4-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 3589583
ethyl 2-[2-(4-piperidin-1-ylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 3445161
methyl 2-[4,5-dichloro-2-(4-pyrrolidin-1-ylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 43942008

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-ylsulfonyl)-N-(4-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide?
The IUPAC name of 4-(azepan-1-ylsulfonyl)-N-(4-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide (CID 4612440) is 4-(azepan-1-ylsulfonyl)-N-(4-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide.
What is the SMILES notation for 4-(azepan-1-ylsulfonyl)-N-(4-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide?
The canonical SMILES for 4-(azepan-1-ylsulfonyl)-N-(4-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide is CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)sc2cccc(Cl)c21.
What is the InChIKey of 4-(azepan-1-ylsulfonyl)-N-(4-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide?
The InChIKey is UUWWGELBYMHKGH-GYHWCHFESA-N. The full InChI is InChI=1S/C22H24ClN3O3S2/c1-2-26-20-18(23)8-7-9-19(20)30-22(26)24-21(27)16-10-12-17(13-11-16)31(28,29)25-14-5-3-4-6-15-25/h7-13H,2-6,14-15H2,1H3/b24-22-.
What are the key properties of 4-(azepan-1-ylsulfonyl)-N-(4-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide?
4-(azepan-1-ylsulfonyl)-N-(4-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 478.04 g/mol, XLogP of 4.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-ylsulfonyl)-N-(4-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 4612440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).