2-chloro-N-[[6-[3-(diethylamino)propylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]-5-pyrrol-1-ylbenzamide

C26H28ClN5O4S2 — CID 25260745

IUPAC2-chloro-N-[[6-[3-(diethylamino)propylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]-5-pyrrol-1-ylbenzamide
SMILESCCN(CC)CCCS(=O)(=O)c1ccc2nc(NC(=O)NC(=O)c3cc(-n4cccc4)ccc3Cl)sc2c1
InChIInChI=1S/C26H28ClN5O4S2/c1-3-31(4-2)12-7-15-38(35,36)19-9-11-22-23(17-19)37-26(28-22)30-25(34)29-24(33)20-16-18(8-10-21(20)27)32-13-5-6-14-32/h5-6,8-11,13-14,16-17H,3-4,7,12,15H2,1-2H3,(H2,28,29,30,33,34)
InChIKeyOHOZLCLODUUATN-UHFFFAOYSA-N
MW574.13 g/mol
LogP5.21
Rot. Bonds10

About 2-chloro-N-[[6-[3-(diethylamino)propylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]-5-pyrrol-1-ylbenzamide

2-chloro-N-[[6-[3-(diethylamino)propylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]-5-pyrrol-1-ylbenzamide (PubChem CID 25260745) has the molecular formula C26H28ClN5O4S2 and a molecular weight of 574.13 g/mol. Its IUPAC name is 2-chloro-N-[[6-[3-(diethylamino)propylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]-5-pyrrol-1-ylbenzamide.

Molecular Properties

Compound Name2-chloro-N-[[6-[3-(diethylamino)propylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]-5-pyrrol-1-ylbenzamide
PubChem CID25260745
Molecular FormulaC26H28ClN5O4S2
Molecular Weight574.13 g/mol
Exact Mass573.13
IUPAC Name2-chloro-N-[[6-[3-(diethylamino)propylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]-5-pyrrol-1-ylbenzamide
SMILESCCN(CC)CCCS(=O)(=O)c1ccc2nc(NC(=O)NC(=O)c3cc(-n4cccc4)ccc3Cl)sc2c1
InChIInChI=1S/C26H28ClN5O4S2/c1-3-31(4-2)12-7-15-38(35,36)19-9-11-22-23(17-19)37-26(28-22)30-25(34)29-24(33)20-16-18(8-10-21(20)27)32-13-5-6-14-32/h5-6,8-11,13-14,16-17H,3-4,7,12,15H2,1-2H3,(H2,28,29,30,33,34)
InChIKeyOHOZLCLODUUATN-UHFFFAOYSA-N
XLogP5.21
TPSA113.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.13
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[6-[3-(diethylamino)propylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]-5-pyrrol-1-ylbenzamide?
The IUPAC name of 2-chloro-N-[[6-[3-(diethylamino)propylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]-5-pyrrol-1-ylbenzamide (CID 25260745) is 2-chloro-N-[[6-[3-(diethylamino)propylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]-5-pyrrol-1-ylbenzamide.
What is the SMILES notation for 2-chloro-N-[[6-[3-(diethylamino)propylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]-5-pyrrol-1-ylbenzamide?
The canonical SMILES for 2-chloro-N-[[6-[3-(diethylamino)propylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]-5-pyrrol-1-ylbenzamide is CCN(CC)CCCS(=O)(=O)c1ccc2nc(NC(=O)NC(=O)c3cc(-n4cccc4)ccc3Cl)sc2c1.
What is the InChIKey of 2-chloro-N-[[6-[3-(diethylamino)propylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]-5-pyrrol-1-ylbenzamide?
The InChIKey is OHOZLCLODUUATN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN5O4S2/c1-3-31(4-2)12-7-15-38(35,36)19-9-11-22-23(17-19)37-26(28-22)30-25(34)29-24(33)20-16-18(8-10-21(20)27)32-13-5-6-14-32/h5-6,8-11,13-14,16-17H,3-4,7,12,15H2,1-2H3,(H2,28,29,30,33,34).
What are the key properties of 2-chloro-N-[[6-[3-(diethylamino)propylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]-5-pyrrol-1-ylbenzamide?
2-chloro-N-[[6-[3-(diethylamino)propylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]-5-pyrrol-1-ylbenzamide has a molecular weight of 574.13 g/mol, XLogP of 5.21, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[6-[3-(diethylamino)propylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]-5-pyrrol-1-ylbenzamide is sourced from PubChem (CID 25260745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).