3-(benzenesulfonyl)-N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)propanamide

C23H29N3O3S2 — CID 16808857

IUPAC3-(benzenesulfonyl)-N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)propanamide
SMILESCc1ccc2sc(N(CCCN(C)C)C(=O)CCS(=O)(=O)c3ccccc3)nc2c1C
InChIInChI=1S/C23H29N3O3S2/c1-17-11-12-20-22(18(17)2)24-23(30-20)26(15-8-14-25(3)4)21(27)13-16-31(28,29)19-9-6-5-7-10-19/h5-7,9-12H,8,13-16H2,1-4H3
InChIKeyNUJXVMRLMSLQGQ-UHFFFAOYSA-N
MW459.64 g/mol
LogP4.06
Rot. Bonds9

About 3-(benzenesulfonyl)-N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)propanamide

3-(benzenesulfonyl)-N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)propanamide (PubChem CID 16808857) has the molecular formula C23H29N3O3S2 and a molecular weight of 459.64 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)propanamide.

Molecular Properties

Compound Name3-(benzenesulfonyl)-N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)propanamide
PubChem CID16808857
Molecular FormulaC23H29N3O3S2
Molecular Weight459.64 g/mol
Exact Mass459.17
IUPAC Name3-(benzenesulfonyl)-N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)propanamide
SMILESCc1ccc2sc(N(CCCN(C)C)C(=O)CCS(=O)(=O)c3ccccc3)nc2c1C
InChIInChI=1S/C23H29N3O3S2/c1-17-11-12-20-22(18(17)2)24-23(30-20)26(15-8-14-25(3)4)21(27)13-16-31(28,29)19-9-6-5-7-10-19/h5-7,9-12H,8,13-16H2,1-4H3
InChIKeyNUJXVMRLMSLQGQ-UHFFFAOYSA-N
XLogP4.06
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.64
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)propanamide?
The IUPAC name of 3-(benzenesulfonyl)-N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)propanamide (CID 16808857) is 3-(benzenesulfonyl)-N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)propanamide.
What is the SMILES notation for 3-(benzenesulfonyl)-N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)propanamide?
The canonical SMILES for 3-(benzenesulfonyl)-N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)propanamide is Cc1ccc2sc(N(CCCN(C)C)C(=O)CCS(=O)(=O)c3ccccc3)nc2c1C.
What is the InChIKey of 3-(benzenesulfonyl)-N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)propanamide?
The InChIKey is NUJXVMRLMSLQGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3S2/c1-17-11-12-20-22(18(17)2)24-23(30-20)26(15-8-14-25(3)4)21(27)13-16-31(28,29)19-9-6-5-7-10-19/h5-7,9-12H,8,13-16H2,1-4H3.
What are the key properties of 3-(benzenesulfonyl)-N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)propanamide?
3-(benzenesulfonyl)-N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)propanamide has a molecular weight of 459.64 g/mol, XLogP of 4.06, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)propanamide is sourced from PubChem (CID 16808857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).