ethyl 4-[4-[(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate

C22H23ClN4O6S2 — CID 43994635

IUPACethyl 4-[4-[(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nc4c(OC)ccc(Cl)c4s3)cc2)CC1
InChIInChI=1S/C22H23ClN4O6S2/c1-3-33-22(29)26-10-12-27(13-11-26)35(30,31)15-6-4-14(5-7-15)20(28)25-21-24-18-17(32-2)9-8-16(23)19(18)34-21/h4-9H,3,10-13H2,1-2H3,(H,24,25,28)
InChIKeyWJOMGCZILHAWHL-UHFFFAOYSA-N
MW539.04 g/mol
LogP3.67
Rot. Bonds6

About ethyl 4-[4-[(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate

ethyl 4-[4-[(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate (PubChem CID 43994635) has the molecular formula C22H23ClN4O6S2 and a molecular weight of 539.04 g/mol. Its IUPAC name is ethyl 4-[4-[(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
PubChem CID43994635
Molecular FormulaC22H23ClN4O6S2
Molecular Weight539.04 g/mol
Exact Mass538.07
IUPAC Nameethyl 4-[4-[(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nc4c(OC)ccc(Cl)c4s3)cc2)CC1
InChIInChI=1S/C22H23ClN4O6S2/c1-3-33-22(29)26-10-12-27(13-11-26)35(30,31)15-6-4-14(5-7-15)20(28)25-21-24-18-17(32-2)9-8-16(23)19(18)34-21/h4-9H,3,10-13H2,1-2H3,(H,24,25,28)
InChIKeyWJOMGCZILHAWHL-UHFFFAOYSA-N
XLogP3.67
TPSA118.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.04
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[4-[(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate with MolForge

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Related Compounds

ethyl 4-[4-[(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
CID 3354115
ethyl 4-[4-[(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-[3-(dimethylamino)propyl]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate;hydrochloride
CID 44938909
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-ethylsulfanylbenzamide
CID 7590122
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 4571630
ethyl 4-[4-(acenaphthyleno[1,2-d][1,3]thiazol-8-ylcarbamoyl)phenyl]sulfonylpiperazine-1-carboxylate
CID 5046750
ethyl 4-[4-[(4,7-dimethoxy-1,3-benzothiazol-2-yl)-[3-(dimethylamino)propyl]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
CID 43964347
ethyl 4-[4-[(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
CID 44976448
4-benzoyl-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 41073963
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-(dimethylamino)benzamide
CID 7590088
4-(benzenesulfonamido)-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 41018256
4-(2-ethylpiperidin-1-yl)sulfonyl-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide
CID 4616708
N-(4,7-dichloro-1,3-benzothiazol-2-yl)-4-ethylsulfonylbenzamide
CID 16822993

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate?
The IUPAC name of ethyl 4-[4-[(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate (CID 43994635) is ethyl 4-[4-[(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-[(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-[(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate is CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nc4c(OC)ccc(Cl)c4s3)cc2)CC1.
What is the InChIKey of ethyl 4-[4-[(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate?
The InChIKey is WJOMGCZILHAWHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O6S2/c1-3-33-22(29)26-10-12-27(13-11-26)35(30,31)15-6-4-14(5-7-15)20(28)25-21-24-18-17(32-2)9-8-16(23)19(18)34-21/h4-9H,3,10-13H2,1-2H3,(H,24,25,28).
What are the key properties of ethyl 4-[4-[(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate?
ethyl 4-[4-[(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate has a molecular weight of 539.04 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 43994635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).