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

C20H21ClN4O5S2 — CID 25261384

IUPAC2-chloro-N-[[6-[3-(2-hydroxyethylamino)propylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]benzamide
SMILESO=C(NC(=O)c1ccccc1Cl)Nc1nc2ccc(S(=O)(=O)CCCNCCO)cc2s1
InChIInChI=1S/C20H21ClN4O5S2/c21-15-5-2-1-4-14(15)18(27)24-19(28)25-20-23-16-7-6-13(12-17(16)31-20)32(29,30)11-3-8-22-9-10-26/h1-2,4-7,12,22,26H,3,8-11H2,(H2,23,24,25,27,28)
InChIKeyYNVXLSWXJAQDCE-UHFFFAOYSA-N
MW497.00 g/mol
LogP2.66
Rot. Bonds9

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

2-chloro-N-[[6-[3-(2-hydroxyethylamino)propylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]benzamide (PubChem CID 25261384) has the molecular formula C20H21ClN4O5S2 and a molecular weight of 497.00 g/mol. Its IUPAC name is 2-chloro-N-[[6-[3-(2-hydroxyethylamino)propylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[[6-[3-(2-hydroxyethylamino)propylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]benzamide
PubChem CID25261384
Molecular FormulaC20H21ClN4O5S2
Molecular Weight497.00 g/mol
Exact Mass496.06
IUPAC Name2-chloro-N-[[6-[3-(2-hydroxyethylamino)propylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]benzamide
SMILESO=C(NC(=O)c1ccccc1Cl)Nc1nc2ccc(S(=O)(=O)CCCNCCO)cc2s1
InChIInChI=1S/C20H21ClN4O5S2/c21-15-5-2-1-4-14(15)18(27)24-19(28)25-20-23-16-7-6-13(12-17(16)31-20)32(29,30)11-3-8-22-9-10-26/h1-2,4-7,12,22,26H,3,8-11H2,(H2,23,24,25,27,28)
InChIKeyYNVXLSWXJAQDCE-UHFFFAOYSA-N
XLogP2.66
TPSA137.49 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.00
LogP ≤ 52.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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-[2-(2-methylpropylamino)ethylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]benzamide
CID 57422655
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
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
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-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-[3-(2-hydroxyethylamino)propylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]benzamide?
The IUPAC name of 2-chloro-N-[[6-[3-(2-hydroxyethylamino)propylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]benzamide (CID 25261384) is 2-chloro-N-[[6-[3-(2-hydroxyethylamino)propylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]benzamide.
What is the SMILES notation for 2-chloro-N-[[6-[3-(2-hydroxyethylamino)propylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]benzamide?
The canonical SMILES for 2-chloro-N-[[6-[3-(2-hydroxyethylamino)propylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]benzamide is O=C(NC(=O)c1ccccc1Cl)Nc1nc2ccc(S(=O)(=O)CCCNCCO)cc2s1.
What is the InChIKey of 2-chloro-N-[[6-[3-(2-hydroxyethylamino)propylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]benzamide?
The InChIKey is YNVXLSWXJAQDCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O5S2/c21-15-5-2-1-4-14(15)18(27)24-19(28)25-20-23-16-7-6-13(12-17(16)31-20)32(29,30)11-3-8-22-9-10-26/h1-2,4-7,12,22,26H,3,8-11H2,(H2,23,24,25,27,28).
What are the key properties of 2-chloro-N-[[6-[3-(2-hydroxyethylamino)propylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]benzamide?
2-chloro-N-[[6-[3-(2-hydroxyethylamino)propylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]benzamide has a molecular weight of 497.00 g/mol, XLogP of 2.66, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[6-[3-(2-hydroxyethylamino)propylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]benzamide is sourced from PubChem (CID 25261384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).