N-(1,2-benzothiazol-5-yl)-3-(methanesulfonamido)-3-(4-methoxyphenyl)propanamide

C18H19N3O4S2 — CID 133255363

IUPACN-(1,2-benzothiazol-5-yl)-3-(methanesulfonamido)-3-(4-methoxyphenyl)propanamide
SMILESCOc1ccc(C(CC(=O)Nc2ccc3sncc3c2)NS(C)(=O)=O)cc1
InChIInChI=1S/C18H19N3O4S2/c1-25-15-6-3-12(4-7-15)16(21-27(2,23)24)10-18(22)20-14-5-8-17-13(9-14)11-19-26-17/h3-9,11,16,21H,10H2,1-2H3,(H,20,22)
InChIKeyBDFFCJKUSTWZCV-UHFFFAOYSA-N
MW405.50 g/mol
LogP2.92
Rot. Bonds7

About N-(1,2-benzothiazol-5-yl)-3-(methanesulfonamido)-3-(4-methoxyphenyl)propanamide

N-(1,2-benzothiazol-5-yl)-3-(methanesulfonamido)-3-(4-methoxyphenyl)propanamide (PubChem CID 133255363) has the molecular formula C18H19N3O4S2 and a molecular weight of 405.50 g/mol. Its IUPAC name is N-(1,2-benzothiazol-5-yl)-3-(methanesulfonamido)-3-(4-methoxyphenyl)propanamide.

Molecular Properties

Compound NameN-(1,2-benzothiazol-5-yl)-3-(methanesulfonamido)-3-(4-methoxyphenyl)propanamide
PubChem CID133255363
Molecular FormulaC18H19N3O4S2
Molecular Weight405.50 g/mol
Exact Mass405.08
IUPAC NameN-(1,2-benzothiazol-5-yl)-3-(methanesulfonamido)-3-(4-methoxyphenyl)propanamide
SMILESCOc1ccc(C(CC(=O)Nc2ccc3sncc3c2)NS(C)(=O)=O)cc1
InChIInChI=1S/C18H19N3O4S2/c1-25-15-6-3-12(4-7-15)16(21-27(2,23)24)10-18(22)20-14-5-8-17-13(9-14)11-19-26-17/h3-9,11,16,21H,10H2,1-2H3,(H,20,22)
InChIKeyBDFFCJKUSTWZCV-UHFFFAOYSA-N
XLogP2.92
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,2-benzothiazol-5-yl)-3-(4-fluorophenyl)-3-(methanesulfonamido)propanamide
CID 133255091
(3S)-N-(3,4-dimethylphenyl)-3-(methanesulfonamido)-3-(4-methoxyphenyl)propanamide
CID 100784326
3-(methanesulfonamido)-3-(4-methoxyphenyl)-N-(4-propan-2-ylphenyl)propanamide
CID 133255422
(3R)-N-(4-fluorophenyl)-3-(methanesulfonamido)-3-(4-methoxyphenyl)propanamide
CID 100784349
(3S)-3-(methanesulfonamido)-3-(4-methoxyphenyl)-N-(3-methylphenyl)propanamide
CID 100784306
(3R)-3-(methanesulfonamido)-3-(4-methoxyphenyl)-N-(4-phenoxyphenyl)propanamide
CID 100784435
N-(1,2-benzothiazol-5-yl)-2-[(4-methoxyphenyl)sulfonyl-methylamino]acetamide
CID 100794232
N-(1,2-benzothiazol-5-yl)-4-methoxybenzamide
CID 99823346
(3R)-N-(2,4-dimethoxyphenyl)-3-(methanesulfonamido)-3-(4-methoxyphenyl)propanamide
CID 100784438
N-[4-(1-cyanocyclopropyl)phenyl]-3-(methanesulfonamido)-3-(4-methoxyphenyl)propanamide
CID 133255378
(3S)-N-(4-chloro-2-methylphenyl)-3-(methanesulfonamido)-3-(4-methoxyphenyl)propanamide
CID 100784376
3-(methanesulfonamido)-3-(4-methoxyphenyl)propanoic acid
CID 112509655

Frequently Asked Questions

What is the IUPAC name of N-(1,2-benzothiazol-5-yl)-3-(methanesulfonamido)-3-(4-methoxyphenyl)propanamide?
The IUPAC name of N-(1,2-benzothiazol-5-yl)-3-(methanesulfonamido)-3-(4-methoxyphenyl)propanamide (CID 133255363) is N-(1,2-benzothiazol-5-yl)-3-(methanesulfonamido)-3-(4-methoxyphenyl)propanamide.
What is the SMILES notation for N-(1,2-benzothiazol-5-yl)-3-(methanesulfonamido)-3-(4-methoxyphenyl)propanamide?
The canonical SMILES for N-(1,2-benzothiazol-5-yl)-3-(methanesulfonamido)-3-(4-methoxyphenyl)propanamide is COc1ccc(C(CC(=O)Nc2ccc3sncc3c2)NS(C)(=O)=O)cc1.
What is the InChIKey of N-(1,2-benzothiazol-5-yl)-3-(methanesulfonamido)-3-(4-methoxyphenyl)propanamide?
The InChIKey is BDFFCJKUSTWZCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4S2/c1-25-15-6-3-12(4-7-15)16(21-27(2,23)24)10-18(22)20-14-5-8-17-13(9-14)11-19-26-17/h3-9,11,16,21H,10H2,1-2H3,(H,20,22).
What are the key properties of N-(1,2-benzothiazol-5-yl)-3-(methanesulfonamido)-3-(4-methoxyphenyl)propanamide?
N-(1,2-benzothiazol-5-yl)-3-(methanesulfonamido)-3-(4-methoxyphenyl)propanamide has a molecular weight of 405.50 g/mol, XLogP of 2.92, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,2-benzothiazol-5-yl)-3-(methanesulfonamido)-3-(4-methoxyphenyl)propanamide is sourced from PubChem (CID 133255363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).