N-[3-(azepan-1-ylsulfonyl)phenyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide

C21H30N4O3S — CID 33038542

IUPACN-[3-(azepan-1-ylsulfonyl)phenyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
SMILESCc1nn(C)c(C)c1CCC(=O)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C21H30N4O3S/c1-16-20(17(2)24(3)23-16)11-12-21(26)22-18-9-8-10-19(15-18)29(27,28)25-13-6-4-5-7-14-25/h8-10,15H,4-7,11-14H2,1-3H3,(H,22,26)
InChIKeyQMJKGJDNCNWVOW-UHFFFAOYSA-N
MW418.56 g/mol
LogP3.17
Rot. Bonds6

About N-[3-(azepan-1-ylsulfonyl)phenyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide

N-[3-(azepan-1-ylsulfonyl)phenyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide (PubChem CID 33038542) has the molecular formula C21H30N4O3S and a molecular weight of 418.56 g/mol. Its IUPAC name is N-[3-(azepan-1-ylsulfonyl)phenyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide.

Molecular Properties

Compound NameN-[3-(azepan-1-ylsulfonyl)phenyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
PubChem CID33038542
Molecular FormulaC21H30N4O3S
Molecular Weight418.56 g/mol
Exact Mass418.20
IUPAC NameN-[3-(azepan-1-ylsulfonyl)phenyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
SMILESCc1nn(C)c(C)c1CCC(=O)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C21H30N4O3S/c1-16-20(17(2)24(3)23-16)11-12-21(26)22-18-9-8-10-19(15-18)29(27,28)25-13-6-4-5-7-14-25/h8-10,15H,4-7,11-14H2,1-3H3,(H,22,26)
InChIKeyQMJKGJDNCNWVOW-UHFFFAOYSA-N
XLogP3.17
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 60549512
N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 55474079
N-[2-(diethylamino)-5-piperidin-1-ylsulfonylphenyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 30037448
N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 33078980
1,3,5-trimethyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)pyrazole-4-carboxamide
CID 17434709
N-(3-piperidin-1-ylsulfonylphenyl)pentanamide
CID 8883555
2-bromo-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
CID 60651214
3-(4-chlorophenyl)-N-(3-piperidin-1-ylsulfonylphenyl)propanamide
CID 41484446
4-amino-N-(3-piperidin-1-ylsulfonylphenyl)butanamide
CID 119262517
N-(3-piperidin-1-ylsulfonylphenyl)-3-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrazole-5-carboxamide
CID 78879336
3-(4-fluorophenyl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 30684734
3-(4-chlorophenyl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 24554825

Frequently Asked Questions

What is the IUPAC name of N-[3-(azepan-1-ylsulfonyl)phenyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide?
The IUPAC name of N-[3-(azepan-1-ylsulfonyl)phenyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide (CID 33038542) is N-[3-(azepan-1-ylsulfonyl)phenyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide.
What is the SMILES notation for N-[3-(azepan-1-ylsulfonyl)phenyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide?
The canonical SMILES for N-[3-(azepan-1-ylsulfonyl)phenyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide is Cc1nn(C)c(C)c1CCC(=O)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1.
What is the InChIKey of N-[3-(azepan-1-ylsulfonyl)phenyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide?
The InChIKey is QMJKGJDNCNWVOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3S/c1-16-20(17(2)24(3)23-16)11-12-21(26)22-18-9-8-10-19(15-18)29(27,28)25-13-6-4-5-7-14-25/h8-10,15H,4-7,11-14H2,1-3H3,(H,22,26).
What are the key properties of N-[3-(azepan-1-ylsulfonyl)phenyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide?
N-[3-(azepan-1-ylsulfonyl)phenyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide has a molecular weight of 418.56 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(azepan-1-ylsulfonyl)phenyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide is sourced from PubChem (CID 33038542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).