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

C21H23ClN4O4S2 — CID 57422655

IUPAC2-chloro-N-[[6-[2-(2-methylpropylamino)ethylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]benzamide
SMILESCC(C)CNCCS(=O)(=O)c1ccc2nc(NC(=O)NC(=O)c3ccccc3Cl)sc2c1
InChIInChI=1S/C21H23ClN4O4S2/c1-13(2)12-23-9-10-32(29,30)14-7-8-17-18(11-14)31-21(24-17)26-20(28)25-19(27)15-5-3-4-6-16(15)22/h3-8,11,13,23H,9-10,12H2,1-2H3,(H2,24,25,26,27,28)
InChIKeyPDKDVKCEJFLMBJ-UHFFFAOYSA-N
MW495.03 g/mol
LogP3.93
Rot. Bonds8

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

2-chloro-N-[[6-[2-(2-methylpropylamino)ethylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]benzamide (PubChem CID 57422655) has the molecular formula C21H23ClN4O4S2 and a molecular weight of 495.03 g/mol. Its IUPAC name is 2-chloro-N-[[6-[2-(2-methylpropylamino)ethylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[[6-[2-(2-methylpropylamino)ethylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]benzamide
PubChem CID57422655
Molecular FormulaC21H23ClN4O4S2
Molecular Weight495.03 g/mol
Exact Mass494.08
IUPAC Name2-chloro-N-[[6-[2-(2-methylpropylamino)ethylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]benzamide
SMILESCC(C)CNCCS(=O)(=O)c1ccc2nc(NC(=O)NC(=O)c3ccccc3Cl)sc2c1
InChIInChI=1S/C21H23ClN4O4S2/c1-13(2)12-23-9-10-32(29,30)14-7-8-17-18(11-14)31-21(24-17)26-20(28)25-19(27)15-5-3-4-6-16(15)22/h3-8,11,13,23H,9-10,12H2,1-2H3,(H2,24,25,26,27,28)
InChIKeyPDKDVKCEJFLMBJ-UHFFFAOYSA-N
XLogP3.93
TPSA117.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.03
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[[6-[2-(2-fluoroethylamino)ethylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]benzamide
CID 25262934
2-chloro-N-[[6-[3-(2-hydroxyethylamino)propylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]benzamide
CID 25261384
2-chloro-N-[[6-(2-pyridin-2-ylethylsulfonyl)-1,3-benzothiazol-2-yl]carbamoyl]benzamide
CID 57422752
2-chloro-N-[[6-(methylsulfamoyl)-1,3-benzothiazol-2-yl]carbamoyl]benzamide
CID 57422784
2-chloro-N-[[6-[2-(2,6-dimethylmorpholin-4-yl)ethylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]benzamide
CID 57422651
2-chloro-N-[[6-[3-imino-4-(methoxymethyl)hexyl]sulfonyl-1,3-benzothiazol-2-yl]carbamoyl]benzamide
CID 175265652
2-chloro-4-methylsulfonyl-N-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]benzamide
CID 25261062
9H-fluoren-9-ylmethyl N-[2-[[2-[(2-chlorobenzoyl)carbamoylamino]-1,3-benzothiazol-6-yl]sulfonyl]-2-methylpropyl]-N-propan-2-ylcarbamate
CID 57422922
2-iodo-N-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]benzamide
CID 57422705
5-amino-2-chloro-N-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]benzamide
CID 143788108
2-chloro-N-[6-(dipropylsulfamoyl)-1,3-benzothiazol-2-yl]benzamide
CID 3601899
2-chloro-5-[(dimethylamino)methyl]-N-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]benzamide
CID 57422814

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[6-[2-(2-methylpropylamino)ethylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]benzamide?
The IUPAC name of 2-chloro-N-[[6-[2-(2-methylpropylamino)ethylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]benzamide (CID 57422655) is 2-chloro-N-[[6-[2-(2-methylpropylamino)ethylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]benzamide.
What is the SMILES notation for 2-chloro-N-[[6-[2-(2-methylpropylamino)ethylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]benzamide?
The canonical SMILES for 2-chloro-N-[[6-[2-(2-methylpropylamino)ethylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]benzamide is CC(C)CNCCS(=O)(=O)c1ccc2nc(NC(=O)NC(=O)c3ccccc3Cl)sc2c1.
What is the InChIKey of 2-chloro-N-[[6-[2-(2-methylpropylamino)ethylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]benzamide?
The InChIKey is PDKDVKCEJFLMBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O4S2/c1-13(2)12-23-9-10-32(29,30)14-7-8-17-18(11-14)31-21(24-17)26-20(28)25-19(27)15-5-3-4-6-16(15)22/h3-8,11,13,23H,9-10,12H2,1-2H3,(H2,24,25,26,27,28).
What are the key properties of 2-chloro-N-[[6-[2-(2-methylpropylamino)ethylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]benzamide?
2-chloro-N-[[6-[2-(2-methylpropylamino)ethylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]benzamide has a molecular weight of 495.03 g/mol, XLogP of 3.93, 8 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-(2-methylpropylamino)ethylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]benzamide is sourced from PubChem (CID 57422655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).