N-[(1S)-1-cyclopropylethyl]-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-methylbenzamide

C20H21N3O3S — CID 51932141

IUPACN-[(1S)-1-cyclopropylethyl]-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-methylbenzamide
SMILESC[C@@H](C1CC1)N(C)C(=O)c1ccc(NC2=NS(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C20H21N3O3S/c1-13(14-7-8-14)23(2)20(24)15-9-11-16(12-10-15)21-19-17-5-3-4-6-18(17)27(25,26)22-19/h3-6,9-14H,7-8H2,1-2H3,(H,21,22)/t13-/m0/s1
InChIKeyKRBDVELCKXTZEI-ZDUSSCGKSA-N
MW383.47 g/mol
LogP3.12
Rot. Bonds4

About N-[(1S)-1-cyclopropylethyl]-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-methylbenzamide

N-[(1S)-1-cyclopropylethyl]-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-methylbenzamide (PubChem CID 51932141) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is N-[(1S)-1-cyclopropylethyl]-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-methylbenzamide.

Molecular Properties

Compound NameN-[(1S)-1-cyclopropylethyl]-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-methylbenzamide
PubChem CID51932141
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC NameN-[(1S)-1-cyclopropylethyl]-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-methylbenzamide
SMILESC[C@@H](C1CC1)N(C)C(=O)c1ccc(NC2=NS(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C20H21N3O3S/c1-13(14-7-8-14)23(2)20(24)15-9-11-16(12-10-15)21-19-17-5-3-4-6-18(17)27(25,26)22-19/h3-6,9-14H,7-8H2,1-2H3,(H,21,22)/t13-/m0/s1
InChIKeyKRBDVELCKXTZEI-ZDUSSCGKSA-N
XLogP3.12
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyclopropylethyl]-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-methylbenzamide?
The IUPAC name of N-[(1S)-1-cyclopropylethyl]-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-methylbenzamide (CID 51932141) is N-[(1S)-1-cyclopropylethyl]-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-methylbenzamide.
What is the SMILES notation for N-[(1S)-1-cyclopropylethyl]-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-methylbenzamide?
The canonical SMILES for N-[(1S)-1-cyclopropylethyl]-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-methylbenzamide is C[C@@H](C1CC1)N(C)C(=O)c1ccc(NC2=NS(=O)(=O)c3ccccc32)cc1.
What is the InChIKey of N-[(1S)-1-cyclopropylethyl]-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-methylbenzamide?
The InChIKey is KRBDVELCKXTZEI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-13(14-7-8-14)23(2)20(24)15-9-11-16(12-10-15)21-19-17-5-3-4-6-18(17)27(25,26)22-19/h3-6,9-14H,7-8H2,1-2H3,(H,21,22)/t13-/m0/s1.
What are the key properties of N-[(1S)-1-cyclopropylethyl]-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-methylbenzamide?
N-[(1S)-1-cyclopropylethyl]-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-methylbenzamide has a molecular weight of 383.47 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-cyclopropylethyl]-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-methylbenzamide is sourced from PubChem (CID 51932141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).