2-chloro-N-[[6-[2-(propan-2-ylamino)ethylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]benzamide

C20H21ClN4O4S2 — CID 25262771

IUPAC2-chloro-N-[[6-[2-(propan-2-ylamino)ethylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]benzamide
SMILESCC(C)NCCS(=O)(=O)c1ccc2nc(NC(=O)NC(=O)c3ccccc3Cl)sc2c1
InChIInChI=1S/C20H21ClN4O4S2/c1-12(2)22-9-10-31(28,29)13-7-8-16-17(11-13)30-20(23-16)25-19(27)24-18(26)14-5-3-4-6-15(14)21/h3-8,11-12,22H,9-10H2,1-2H3,(H2,23,24,25,26,27)
InChIKeyYJTVILWLIFNCIZ-UHFFFAOYSA-N
MW481.00 g/mol
LogP3.68
Rot. Bonds7

About 2-chloro-N-[[6-[2-(propan-2-ylamino)ethylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]benzamide

2-chloro-N-[[6-[2-(propan-2-ylamino)ethylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]benzamide (PubChem CID 25262771) has the molecular formula C20H21ClN4O4S2 and a molecular weight of 481.00 g/mol. Its IUPAC name is 2-chloro-N-[[6-[2-(propan-2-ylamino)ethylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[[6-[2-(propan-2-ylamino)ethylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]benzamide
PubChem CID25262771
Molecular FormulaC20H21ClN4O4S2
Molecular Weight481.00 g/mol
Exact Mass480.07
IUPAC Name2-chloro-N-[[6-[2-(propan-2-ylamino)ethylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]benzamide
SMILESCC(C)NCCS(=O)(=O)c1ccc2nc(NC(=O)NC(=O)c3ccccc3Cl)sc2c1
InChIInChI=1S/C20H21ClN4O4S2/c1-12(2)22-9-10-31(28,29)13-7-8-16-17(11-13)30-20(23-16)25-19(27)24-18(26)14-5-3-4-6-15(14)21/h3-8,11-12,22H,9-10H2,1-2H3,(H2,23,24,25,26,27)
InChIKeyYJTVILWLIFNCIZ-UHFFFAOYSA-N
XLogP3.68
TPSA117.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.00
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[6-[2-(propan-2-ylamino)ethylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]benzamide?
The IUPAC name of 2-chloro-N-[[6-[2-(propan-2-ylamino)ethylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]benzamide (CID 25262771) is 2-chloro-N-[[6-[2-(propan-2-ylamino)ethylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]benzamide.
What is the SMILES notation for 2-chloro-N-[[6-[2-(propan-2-ylamino)ethylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]benzamide?
The canonical SMILES for 2-chloro-N-[[6-[2-(propan-2-ylamino)ethylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]benzamide is CC(C)NCCS(=O)(=O)c1ccc2nc(NC(=O)NC(=O)c3ccccc3Cl)sc2c1.
What is the InChIKey of 2-chloro-N-[[6-[2-(propan-2-ylamino)ethylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]benzamide?
The InChIKey is YJTVILWLIFNCIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O4S2/c1-12(2)22-9-10-31(28,29)13-7-8-16-17(11-13)30-20(23-16)25-19(27)24-18(26)14-5-3-4-6-15(14)21/h3-8,11-12,22H,9-10H2,1-2H3,(H2,23,24,25,26,27).
What are the key properties of 2-chloro-N-[[6-[2-(propan-2-ylamino)ethylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]benzamide?
2-chloro-N-[[6-[2-(propan-2-ylamino)ethylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]benzamide has a molecular weight of 481.00 g/mol, XLogP of 3.68, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[6-[2-(propan-2-ylamino)ethylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]benzamide is sourced from PubChem (CID 25262771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).