N-[3-(2-amino-2-oxoethoxy)phenyl]-3-[4-(azepan-1-ylsulfonyl)phenyl]propanamide

C23H29N3O5S — CID 24660270

IUPACN-[3-(2-amino-2-oxoethoxy)phenyl]-3-[4-(azepan-1-ylsulfonyl)phenyl]propanamide
SMILESNC(=O)COc1cccc(NC(=O)CCc2ccc(S(=O)(=O)N3CCCCCC3)cc2)c1
InChIInChI=1S/C23H29N3O5S/c24-22(27)17-31-20-7-5-6-19(16-20)25-23(28)13-10-18-8-11-21(12-9-18)32(29,30)26-14-3-1-2-4-15-26/h5-9,11-12,16H,1-4,10,13-15,17H2,(H2,24,27)(H,25,28)
InChIKeyHRLSZNAEMQKBBL-UHFFFAOYSA-N
MW459.57 g/mol
LogP2.69
Rot. Bonds9

About N-[3-(2-amino-2-oxoethoxy)phenyl]-3-[4-(azepan-1-ylsulfonyl)phenyl]propanamide

N-[3-(2-amino-2-oxoethoxy)phenyl]-3-[4-(azepan-1-ylsulfonyl)phenyl]propanamide (PubChem CID 24660270) has the molecular formula C23H29N3O5S and a molecular weight of 459.57 g/mol. Its IUPAC name is N-[3-(2-amino-2-oxoethoxy)phenyl]-3-[4-(azepan-1-ylsulfonyl)phenyl]propanamide.

Molecular Properties

Compound NameN-[3-(2-amino-2-oxoethoxy)phenyl]-3-[4-(azepan-1-ylsulfonyl)phenyl]propanamide
PubChem CID24660270
Molecular FormulaC23H29N3O5S
Molecular Weight459.57 g/mol
Exact Mass459.18
IUPAC NameN-[3-(2-amino-2-oxoethoxy)phenyl]-3-[4-(azepan-1-ylsulfonyl)phenyl]propanamide
SMILESNC(=O)COc1cccc(NC(=O)CCc2ccc(S(=O)(=O)N3CCCCCC3)cc2)c1
InChIInChI=1S/C23H29N3O5S/c24-22(27)17-31-20-7-5-6-19(16-20)25-23(28)13-10-18-8-11-21(12-9-18)32(29,30)26-14-3-1-2-4-15-26/h5-9,11-12,16H,1-4,10,13-15,17H2,(H2,24,27)(H,25,28)
InChIKeyHRLSZNAEMQKBBL-UHFFFAOYSA-N
XLogP2.69
TPSA118.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-acetylphenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 9244621
N-[3-[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethoxy]phenyl]propanamide
CID 18870292
3-(4-fluorophenyl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 30684734
3-(4-morpholin-4-ylsulfonylphenyl)-N-(3-propoxyphenyl)propanamide
CID 55655217
N-[3-[(4-fluorophenyl)methoxy]phenyl]-3-(4-morpholin-4-ylsulfonylphenyl)propanamide
CID 55584132
3-(4-chlorophenyl)-N-(3-piperidin-1-ylsulfonylphenyl)propanamide
CID 41484446
N-(6-amino-3-pyridinyl)-3-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 119515432
3-(4-chlorophenyl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 24554825
N-pyridin-4-yl-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 27700420
3-(4-piperidin-1-ylsulfonylphenyl)-N-quinolin-3-ylpropanamide
CID 29330338
3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(1,3-benzodioxol-5-yl)propanamide
CID 17473344
ethyl N-[3-[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethoxy]phenyl]carbamate
CID 30582105

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-amino-2-oxoethoxy)phenyl]-3-[4-(azepan-1-ylsulfonyl)phenyl]propanamide?
The IUPAC name of N-[3-(2-amino-2-oxoethoxy)phenyl]-3-[4-(azepan-1-ylsulfonyl)phenyl]propanamide (CID 24660270) is N-[3-(2-amino-2-oxoethoxy)phenyl]-3-[4-(azepan-1-ylsulfonyl)phenyl]propanamide.
What is the SMILES notation for N-[3-(2-amino-2-oxoethoxy)phenyl]-3-[4-(azepan-1-ylsulfonyl)phenyl]propanamide?
The canonical SMILES for N-[3-(2-amino-2-oxoethoxy)phenyl]-3-[4-(azepan-1-ylsulfonyl)phenyl]propanamide is NC(=O)COc1cccc(NC(=O)CCc2ccc(S(=O)(=O)N3CCCCCC3)cc2)c1.
What is the InChIKey of N-[3-(2-amino-2-oxoethoxy)phenyl]-3-[4-(azepan-1-ylsulfonyl)phenyl]propanamide?
The InChIKey is HRLSZNAEMQKBBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O5S/c24-22(27)17-31-20-7-5-6-19(16-20)25-23(28)13-10-18-8-11-21(12-9-18)32(29,30)26-14-3-1-2-4-15-26/h5-9,11-12,16H,1-4,10,13-15,17H2,(H2,24,27)(H,25,28).
What are the key properties of N-[3-(2-amino-2-oxoethoxy)phenyl]-3-[4-(azepan-1-ylsulfonyl)phenyl]propanamide?
N-[3-(2-amino-2-oxoethoxy)phenyl]-3-[4-(azepan-1-ylsulfonyl)phenyl]propanamide has a molecular weight of 459.57 g/mol, XLogP of 2.69, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-amino-2-oxoethoxy)phenyl]-3-[4-(azepan-1-ylsulfonyl)phenyl]propanamide is sourced from PubChem (CID 24660270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).