N-[2-(diethylamino)ethyl]-4-(2,3-dihydroindol-1-ylsulfonyl)-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride

C29H33ClN4O4S2 — CID 44925978

About N-[2-(diethylamino)ethyl]-4-(2,3-dihydroindol-1-ylsulfonyl)-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride

N-[2-(diethylamino)ethyl]-4-(2,3-dihydroindol-1-ylsulfonyl)-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride (PubChem CID 44925978) has the molecular formula C29H33ClN4O4S2 and a molecular weight of 601.19 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-4-(2,3-dihydroindol-1-ylsulfonyl)-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride.

Molecular Properties

• Compound Name: N-[2-(diethylamino)ethyl]-4-(2,3-dihydroindol-1-ylsulfonyl)-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
• PubChem CID: 44925978
• Molecular Formula: C29H33ClN4O4S2
• Molecular Weight: 601.19 g/mol
• Exact Mass: 600.16
• IUPAC Name: N-[2-(diethylamino)ethyl]-4-(2,3-dihydroindol-1-ylsulfonyl)-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
• SMILES: CCN(CC)CCN(C(=O)c1ccc(S(=O)(=O)N2CCc3ccccc32)cc1)c1nc2c(OC)cccc2s1.Cl
• InChI: InChI=1S/C29H32N4O4S2.ClH/c1-4-31(5-2)19-20-32(29-30-27-25(37-3)11-8-12-26(27)38-29)28(34)22-13-15-23(16-14-22)39(35,36)33-18-17-21-9-6-7-10-24(21)33;/h6-16H,4-5,17-20H2,1-3H3;1H
• InChIKey: ZNBITUJWLJDMTB-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 83.05 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.19
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-4-(2,3-dihydroindol-1-ylsulfonyl)-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride?

The IUPAC name of N-[2-(diethylamino)ethyl]-4-(2,3-dihydroindol-1-ylsulfonyl)-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride (CID 44925978) is N-[2-(diethylamino)ethyl]-4-(2,3-dihydroindol-1-ylsulfonyl)-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride.

What is the SMILES notation for N-[2-(diethylamino)ethyl]-4-(2,3-dihydroindol-1-ylsulfonyl)-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride?

The canonical SMILES for N-[2-(diethylamino)ethyl]-4-(2,3-dihydroindol-1-ylsulfonyl)-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride is CCN(CC)CCN(C(=O)c1ccc(S(=O)(=O)N2CCc3ccccc32)cc1)c1nc2c(OC)cccc2s1.Cl.

What is the InChIKey of N-[2-(diethylamino)ethyl]-4-(2,3-dihydroindol-1-ylsulfonyl)-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride?

The InChIKey is ZNBITUJWLJDMTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O4S2.ClH/c1-4-31(5-2)19-20-32(29-30-27-25(37-3)11-8-12-26(27)38-29)28(34)22-13-15-23(16-14-22)39(35,36)33-18-17-21-9-6-7-10-24(21)33;/h6-16H,4-5,17-20H2,1-3H3;1H.

What are the key properties of N-[2-(diethylamino)ethyl]-4-(2,3-dihydroindol-1-ylsulfonyl)-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride?

N-[2-(diethylamino)ethyl]-4-(2,3-dihydroindol-1-ylsulfonyl)-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride has a molecular weight of 601.19 g/mol, XLogP of 5.47, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(diethylamino)ethyl]-4-(2,3-dihydroindol-1-ylsulfonyl)-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride is sourced from PubChem (CID 44925978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).