N-[(2-chlorophenyl)methyl]-3-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)propanamide

C21H24ClN5O3S — CID 53064385

IUPACN-[(2-chlorophenyl)methyl]-3-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)propanamide
SMILESO=C(CCn1nnc2cc(S(=O)(=O)N3CCCCC3)ccc21)NCc1ccccc1Cl
InChIInChI=1S/C21H24ClN5O3S/c22-18-7-3-2-6-16(18)15-23-21(28)10-13-27-20-9-8-17(14-19(20)24-25-27)31(29,30)26-11-4-1-5-12-26/h2-3,6-9,14H,1,4-5,10-13,15H2,(H,23,28)
InChIKeyUBUVAAUWNWABGU-UHFFFAOYSA-N
MW461.98 g/mol
LogP2.97
Rot. Bonds7

About N-[(2-chlorophenyl)methyl]-3-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)propanamide

N-[(2-chlorophenyl)methyl]-3-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)propanamide (PubChem CID 53064385) has the molecular formula C21H24ClN5O3S and a molecular weight of 461.98 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-3-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-3-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)propanamide
PubChem CID53064385
Molecular FormulaC21H24ClN5O3S
Molecular Weight461.98 g/mol
Exact Mass461.13
IUPAC NameN-[(2-chlorophenyl)methyl]-3-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)propanamide
SMILESO=C(CCn1nnc2cc(S(=O)(=O)N3CCCCC3)ccc21)NCc1ccccc1Cl
InChIInChI=1S/C21H24ClN5O3S/c22-18-7-3-2-6-16(18)15-23-21(28)10-13-27-20-9-8-17(14-19(20)24-25-27)31(29,30)26-11-4-1-5-12-26/h2-3,6-9,14H,1,4-5,10-13,15H2,(H,23,28)
InChIKeyUBUVAAUWNWABGU-UHFFFAOYSA-N
XLogP2.97
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.98
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-chlorophenyl)-3-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)propanamide
CID 53064382
N-(3-pyrrolidin-1-ylpropyl)-3-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)propanamide
CID 53064377
N-(3-chlorophenyl)-3-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)propanamide
CID 53064383
N-ethyl-4-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)butanamide
CID 53077659
1-(2-chlorophenyl)-3-[2-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)ethyl]urea
CID 53110849
N-(1-benzylpiperidin-4-yl)-3-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)propanamide
CID 53064359
N-propyl-4-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)butanamide
CID 53077547
N-(3-methylphenyl)-3-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)propanamide
CID 53064370
N-(4-acetylphenyl)-3-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)propanamide
CID 53064379
N-[2-(dimethylamino)ethyl]-4-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)butanamide
CID 53077605
N-(4-ethylphenyl)-3-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)propanamide
CID 53064316
1-(4-chlorophenyl)-3-[2-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)ethyl]urea
CID 53110852

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-3-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)propanamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-3-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)propanamide (CID 53064385) is N-[(2-chlorophenyl)methyl]-3-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)propanamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-3-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)propanamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-3-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)propanamide is O=C(CCn1nnc2cc(S(=O)(=O)N3CCCCC3)ccc21)NCc1ccccc1Cl.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-3-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)propanamide?
The InChIKey is UBUVAAUWNWABGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN5O3S/c22-18-7-3-2-6-16(18)15-23-21(28)10-13-27-20-9-8-17(14-19(20)24-25-27)31(29,30)26-11-4-1-5-12-26/h2-3,6-9,14H,1,4-5,10-13,15H2,(H,23,28).
What are the key properties of N-[(2-chlorophenyl)methyl]-3-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)propanamide?
N-[(2-chlorophenyl)methyl]-3-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)propanamide has a molecular weight of 461.98 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-3-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)propanamide is sourced from PubChem (CID 53064385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).