(2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(1-benzylpiperidin-4-yl)-3-phenylpropanamide

C27H29N5O3S2 — CID 98209503

IUPAC(2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(1-benzylpiperidin-4-yl)-3-phenylpropanamide
SMILESO=C(NC1CCN(Cc2ccccc2)CC1)[C@H](Cc1ccccc1)NS(=O)(=O)c1cccc2nsnc12
InChIInChI=1S/C27H29N5O3S2/c33-27(28-22-14-16-32(17-15-22)19-21-10-5-2-6-11-21)24(18-20-8-3-1-4-9-20)31-37(34,35)25-13-7-12-23-26(25)30-36-29-23/h1-13,22,24,31H,14-19H2,(H,28,33)/t24-/m0/s1
InChIKeyRXKDYOTXAZDRNP-DEOSSOPVSA-N
MW535.70 g/mol
LogP3.36
Rot. Bonds9

About (2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(1-benzylpiperidin-4-yl)-3-phenylpropanamide

(2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(1-benzylpiperidin-4-yl)-3-phenylpropanamide (PubChem CID 98209503) has the molecular formula C27H29N5O3S2 and a molecular weight of 535.70 g/mol. Its IUPAC name is (2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(1-benzylpiperidin-4-yl)-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(1-benzylpiperidin-4-yl)-3-phenylpropanamide
PubChem CID98209503
Molecular FormulaC27H29N5O3S2
Molecular Weight535.70 g/mol
Exact Mass535.17
IUPAC Name(2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(1-benzylpiperidin-4-yl)-3-phenylpropanamide
SMILESO=C(NC1CCN(Cc2ccccc2)CC1)[C@H](Cc1ccccc1)NS(=O)(=O)c1cccc2nsnc12
InChIInChI=1S/C27H29N5O3S2/c33-27(28-22-14-16-32(17-15-22)19-21-10-5-2-6-11-21)24(18-20-8-3-1-4-9-20)31-37(34,35)25-13-7-12-23-26(25)30-36-29-23/h1-13,22,24,31H,14-19H2,(H,28,33)/t24-/m0/s1
InChIKeyRXKDYOTXAZDRNP-DEOSSOPVSA-N
XLogP3.36
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.70
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1-benzylpiperidin-4-yl)-2,1,3-benzothiadiazole-4-sulfonamide;hydrochloride
CID 46823308
(2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(3-nitrophenyl)-3-phenylpropanamide
CID 92661923
2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(3-nitrophenyl)-3-phenylpropanamide
CID 46254122
2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide
CID 20857031
2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-2-phenylacetic acid
CID 585289
(2R)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-phenylacetamide
CID 93157893
2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-(oxolan-3-yl)propanoic acid
CID 136539877
2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-2-phenylacetamide
CID 22109591
N-(1-benzylpiperidin-4-yl)-2-[(4-bromophenyl)sulfonylamino]pentanamide
CID 42702862
N-[2-[3,5-dioxo-4-(2-phenylethyl)piperazin-1-yl]-2-oxo-1-phenylethyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 20857010
(2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)hexanoic acid
CID 104934694
N-(1-benzylpiperidin-4-yl)-2-[(4-chlorophenyl)sulfonylamino]propanamide
CID 42696611

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(1-benzylpiperidin-4-yl)-3-phenylpropanamide?
The IUPAC name of (2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(1-benzylpiperidin-4-yl)-3-phenylpropanamide (CID 98209503) is (2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(1-benzylpiperidin-4-yl)-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(1-benzylpiperidin-4-yl)-3-phenylpropanamide?
The canonical SMILES for (2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(1-benzylpiperidin-4-yl)-3-phenylpropanamide is O=C(NC1CCN(Cc2ccccc2)CC1)[C@H](Cc1ccccc1)NS(=O)(=O)c1cccc2nsnc12.
What is the InChIKey of (2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(1-benzylpiperidin-4-yl)-3-phenylpropanamide?
The InChIKey is RXKDYOTXAZDRNP-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H29N5O3S2/c33-27(28-22-14-16-32(17-15-22)19-21-10-5-2-6-11-21)24(18-20-8-3-1-4-9-20)31-37(34,35)25-13-7-12-23-26(25)30-36-29-23/h1-13,22,24,31H,14-19H2,(H,28,33)/t24-/m0/s1.
What are the key properties of (2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(1-benzylpiperidin-4-yl)-3-phenylpropanamide?
(2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(1-benzylpiperidin-4-yl)-3-phenylpropanamide has a molecular weight of 535.70 g/mol, XLogP of 3.36, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(1-benzylpiperidin-4-yl)-3-phenylpropanamide is sourced from PubChem (CID 98209503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).