N-(3-methylphenyl)-3-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)propanamide

C20H23N5O3S — CID 53064370

IUPACN-(3-methylphenyl)-3-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)propanamide
SMILESCc1cccc(NC(=O)CCn2nnc3cc(S(=O)(=O)N4CCCC4)ccc32)c1
InChIInChI=1S/C20H23N5O3S/c1-15-5-4-6-16(13-15)21-20(26)9-12-25-19-8-7-17(14-18(19)22-23-25)29(27,28)24-10-2-3-11-24/h4-8,13-14H,2-3,9-12H2,1H3,(H,21,26)
InChIKeyHFIIPBQCGRBNIT-UHFFFAOYSA-N
MW413.50 g/mol
LogP2.55
Rot. Bonds6

About N-(3-methylphenyl)-3-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)propanamide

N-(3-methylphenyl)-3-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)propanamide (PubChem CID 53064370) has the molecular formula C20H23N5O3S and a molecular weight of 413.50 g/mol. Its IUPAC name is N-(3-methylphenyl)-3-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)propanamide.

Molecular Properties

Compound NameN-(3-methylphenyl)-3-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)propanamide
PubChem CID53064370
Molecular FormulaC20H23N5O3S
Molecular Weight413.50 g/mol
Exact Mass413.15
IUPAC NameN-(3-methylphenyl)-3-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)propanamide
SMILESCc1cccc(NC(=O)CCn2nnc3cc(S(=O)(=O)N4CCCC4)ccc32)c1
InChIInChI=1S/C20H23N5O3S/c1-15-5-4-6-16(13-15)21-20(26)9-12-25-19-8-7-17(14-18(19)22-23-25)29(27,28)24-10-2-3-11-24/h4-8,13-14H,2-3,9-12H2,1H3,(H,21,26)
InChIKeyHFIIPBQCGRBNIT-UHFFFAOYSA-N
XLogP2.55
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-chlorophenyl)-3-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)propanamide
CID 53064383
ethyl 3-[3-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)propanoylamino]benzoate
CID 53064394
N-(4-ethylphenyl)-3-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)propanamide
CID 53064316
N-(4-acetylphenyl)-3-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)propanamide
CID 53064379
N-(5-methyl-1,2-oxazol-3-yl)-3-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)propanamide
CID 46320678
3-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)-N-(3,4,5-trimethoxyphenyl)propanamide
CID 53064335
N-(2-chlorophenyl)-3-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)propanamide
CID 53064382
N-naphthalen-2-yl-4-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)butanamide
CID 53084977
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
N-(3-chloro-4-methoxyphenyl)-4-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)butanamide
CID 53077654
N-[(2-chlorophenyl)methyl]-3-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)propanamide
CID 53064385

Frequently Asked Questions

What is the IUPAC name of N-(3-methylphenyl)-3-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)propanamide?
The IUPAC name of N-(3-methylphenyl)-3-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)propanamide (CID 53064370) is N-(3-methylphenyl)-3-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)propanamide.
What is the SMILES notation for N-(3-methylphenyl)-3-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)propanamide?
The canonical SMILES for N-(3-methylphenyl)-3-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)propanamide is Cc1cccc(NC(=O)CCn2nnc3cc(S(=O)(=O)N4CCCC4)ccc32)c1.
What is the InChIKey of N-(3-methylphenyl)-3-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)propanamide?
The InChIKey is HFIIPBQCGRBNIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O3S/c1-15-5-4-6-16(13-15)21-20(26)9-12-25-19-8-7-17(14-18(19)22-23-25)29(27,28)24-10-2-3-11-24/h4-8,13-14H,2-3,9-12H2,1H3,(H,21,26).
What are the key properties of N-(3-methylphenyl)-3-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)propanamide?
N-(3-methylphenyl)-3-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)propanamide has a molecular weight of 413.50 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylphenyl)-3-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)propanamide is sourced from PubChem (CID 53064370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).