N-(3-chlorophenyl)-3-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)propanamide

C20H22ClN5O3S — CID 53064383

IUPACN-(3-chlorophenyl)-3-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)propanamide
SMILESO=C(CCn1nnc2cc(S(=O)(=O)N3CCCCC3)ccc21)Nc1cccc(Cl)c1
InChIInChI=1S/C20H22ClN5O3S/c21-15-5-4-6-16(13-15)22-20(27)9-12-26-19-8-7-17(14-18(19)23-24-26)30(28,29)25-10-2-1-3-11-25/h4-8,13-14H,1-3,9-12H2,(H,22,27)
InChIKeyNTWNFJQFEMKCIZ-UHFFFAOYSA-N
MW447.95 g/mol
LogP3.29
Rot. Bonds6

About N-(3-chlorophenyl)-3-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)propanamide

N-(3-chlorophenyl)-3-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)propanamide (PubChem CID 53064383) has the molecular formula C20H22ClN5O3S and a molecular weight of 447.95 g/mol. Its IUPAC name is N-(3-chlorophenyl)-3-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)propanamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-3-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)propanamide
PubChem CID53064383
Molecular FormulaC20H22ClN5O3S
Molecular Weight447.95 g/mol
Exact Mass447.11
IUPAC NameN-(3-chlorophenyl)-3-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)propanamide
SMILESO=C(CCn1nnc2cc(S(=O)(=O)N3CCCCC3)ccc21)Nc1cccc(Cl)c1
InChIInChI=1S/C20H22ClN5O3S/c21-15-5-4-6-16(13-15)22-20(27)9-12-26-19-8-7-17(14-18(19)23-24-26)30(28,29)25-10-2-1-3-11-25/h4-8,13-14H,1-3,9-12H2,(H,22,27)
InChIKeyNTWNFJQFEMKCIZ-UHFFFAOYSA-N
XLogP3.29
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.95
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
ethyl 3-[3-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)propanoylamino]benzoate
CID 53064394
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-[(2-chlorophenyl)methyl]-3-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)propanamide
CID 53064385
N-naphthalen-2-yl-4-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)butanamide
CID 53084977
N-(3-chloro-4-methoxyphenyl)-4-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)butanamide
CID 53077654
3-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)-N-(3,4,5-trimethoxyphenyl)propanamide
CID 53064335
N-(5-methyl-1,2-oxazol-3-yl)-3-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)propanamide
CID 46320678
N-(4-ethylphenyl)-4-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)butanamide
CID 53077608
N-(3-pyrrolidin-1-ylpropyl)-3-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)propanamide
CID 53064377

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-3-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)propanamide?
The IUPAC name of N-(3-chlorophenyl)-3-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)propanamide (CID 53064383) is N-(3-chlorophenyl)-3-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)propanamide.
What is the SMILES notation for N-(3-chlorophenyl)-3-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)propanamide?
The canonical SMILES for N-(3-chlorophenyl)-3-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)propanamide is O=C(CCn1nnc2cc(S(=O)(=O)N3CCCCC3)ccc21)Nc1cccc(Cl)c1.
What is the InChIKey of N-(3-chlorophenyl)-3-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)propanamide?
The InChIKey is NTWNFJQFEMKCIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5O3S/c21-15-5-4-6-16(13-15)22-20(27)9-12-26-19-8-7-17(14-18(19)23-24-26)30(28,29)25-10-2-1-3-11-25/h4-8,13-14H,1-3,9-12H2,(H,22,27).
What are the key properties of N-(3-chlorophenyl)-3-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)propanamide?
N-(3-chlorophenyl)-3-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)propanamide has a molecular weight of 447.95 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-3-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)propanamide is sourced from PubChem (CID 53064383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).