2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-N-phenylpropanamide

C22H29N3O3S — CID 42912063

IUPAC2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-N-phenylpropanamide
SMILESCc1ccc(NC(C)C(=O)Nc2ccccc2)cc1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C22H29N3O3S/c1-17-12-13-20(23-18(2)22(26)24-19-10-6-5-7-11-19)16-21(17)29(27,28)25-14-8-3-4-9-15-25/h5-7,10-13,16,18,23H,3-4,8-9,14-15H2,1-2H3,(H,24,26)
InChIKeyYXERBDLYMJCTNE-UHFFFAOYSA-N
MW415.56 g/mol
LogP4.00
Rot. Bonds6

About 2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-N-phenylpropanamide

2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-N-phenylpropanamide (PubChem CID 42912063) has the molecular formula C22H29N3O3S and a molecular weight of 415.56 g/mol. Its IUPAC name is 2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-N-phenylpropanamide.

Molecular Properties

Compound Name2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-N-phenylpropanamide
PubChem CID42912063
Molecular FormulaC22H29N3O3S
Molecular Weight415.56 g/mol
Exact Mass415.19
IUPAC Name2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-N-phenylpropanamide
SMILESCc1ccc(NC(C)C(=O)Nc2ccccc2)cc1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C22H29N3O3S/c1-17-12-13-20(23-18(2)22(26)24-19-10-6-5-7-11-19)16-21(17)29(27,28)25-14-8-3-4-9-15-25/h5-7,10-13,16,18,23H,3-4,8-9,14-15H2,1-2H3,(H,24,26)
InChIKeyYXERBDLYMJCTNE-UHFFFAOYSA-N
XLogP4.00
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-N-phenylpropanamide?
The IUPAC name of 2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-N-phenylpropanamide (CID 42912063) is 2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-N-phenylpropanamide.
What is the SMILES notation for 2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-N-phenylpropanamide?
The canonical SMILES for 2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-N-phenylpropanamide is Cc1ccc(NC(C)C(=O)Nc2ccccc2)cc1S(=O)(=O)N1CCCCCC1.
What is the InChIKey of 2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-N-phenylpropanamide?
The InChIKey is YXERBDLYMJCTNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3S/c1-17-12-13-20(23-18(2)22(26)24-19-10-6-5-7-11-19)16-21(17)29(27,28)25-14-8-3-4-9-15-25/h5-7,10-13,16,18,23H,3-4,8-9,14-15H2,1-2H3,(H,24,26).
What are the key properties of 2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-N-phenylpropanamide?
2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-N-phenylpropanamide has a molecular weight of 415.56 g/mol, XLogP of 4.00, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-N-phenylpropanamide is sourced from PubChem (CID 42912063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).