N-(3-chloro-4-methoxyphenyl)-4-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)butanamide

C22H26ClN5O4S — CID 53077654

IUPACN-(3-chloro-4-methoxyphenyl)-4-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)butanamide
SMILESCOc1ccc(NC(=O)CCCn2nnc3cc(S(=O)(=O)N4CCCCC4)ccc32)cc1Cl
InChIInChI=1S/C22H26ClN5O4S/c1-32-21-10-7-16(14-18(21)23)24-22(29)6-5-13-28-20-9-8-17(15-19(20)25-26-28)33(30,31)27-11-3-2-4-12-27/h7-10,14-15H,2-6,11-13H2,1H3,(H,24,29)
InChIKeyJUYLHPYXGZDRSO-UHFFFAOYSA-N
MW492.00 g/mol
LogP3.69
Rot. Bonds8

About N-(3-chloro-4-methoxyphenyl)-4-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)butanamide

N-(3-chloro-4-methoxyphenyl)-4-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)butanamide (PubChem CID 53077654) has the molecular formula C22H26ClN5O4S and a molecular weight of 492.00 g/mol. Its IUPAC name is N-(3-chloro-4-methoxyphenyl)-4-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)butanamide.

Molecular Properties

Compound NameN-(3-chloro-4-methoxyphenyl)-4-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)butanamide
PubChem CID53077654
Molecular FormulaC22H26ClN5O4S
Molecular Weight492.00 g/mol
Exact Mass491.14
IUPAC NameN-(3-chloro-4-methoxyphenyl)-4-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)butanamide
SMILESCOc1ccc(NC(=O)CCCn2nnc3cc(S(=O)(=O)N4CCCCC4)ccc32)cc1Cl
InChIInChI=1S/C22H26ClN5O4S/c1-32-21-10-7-16(14-18(21)23)24-22(29)6-5-13-28-20-9-8-17(15-19(20)25-26-28)33(30,31)27-11-3-2-4-12-27/h7-10,14-15H,2-6,11-13H2,1H3,(H,24,29)
InChIKeyJUYLHPYXGZDRSO-UHFFFAOYSA-N
XLogP3.69
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.00
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-ethylphenyl)-4-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)butanamide
CID 53077608
N-naphthalen-2-yl-4-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)butanamide
CID 53084977
3-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)-N-(3,4,5-trimethoxyphenyl)propanamide
CID 53064335
N-ethyl-4-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)butanamide
CID 53077659
N-(3-chlorophenyl)-3-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)propanamide
CID 53064383
N-cycloheptyl-4-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)butanamide
CID 53077600
N-(4-acetylphenyl)-3-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)propanamide
CID 53064379
N-(4-ethylphenyl)-3-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)propanamide
CID 53064316
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-(2-chlorophenyl)-3-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)propanamide
CID 53064382
N-[2-(dimethylamino)ethyl]-4-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)butanamide
CID 53077605

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methoxyphenyl)-4-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)butanamide?
The IUPAC name of N-(3-chloro-4-methoxyphenyl)-4-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)butanamide (CID 53077654) is N-(3-chloro-4-methoxyphenyl)-4-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)butanamide.
What is the SMILES notation for N-(3-chloro-4-methoxyphenyl)-4-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)butanamide?
The canonical SMILES for N-(3-chloro-4-methoxyphenyl)-4-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)butanamide is COc1ccc(NC(=O)CCCn2nnc3cc(S(=O)(=O)N4CCCCC4)ccc32)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methoxyphenyl)-4-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)butanamide?
The InChIKey is JUYLHPYXGZDRSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN5O4S/c1-32-21-10-7-16(14-18(21)23)24-22(29)6-5-13-28-20-9-8-17(15-19(20)25-26-28)33(30,31)27-11-3-2-4-12-27/h7-10,14-15H,2-6,11-13H2,1H3,(H,24,29).
What are the key properties of N-(3-chloro-4-methoxyphenyl)-4-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)butanamide?
N-(3-chloro-4-methoxyphenyl)-4-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)butanamide has a molecular weight of 492.00 g/mol, XLogP of 3.69, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methoxyphenyl)-4-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)butanamide is sourced from PubChem (CID 53077654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).