N-[1-[4-(isoquinolin-3-ylamino)phenyl]sulfonylazepan-4-yl]prop-2-enamide

C24H26N4O3S — CID 89238217

IUPACN-[1-[4-(isoquinolin-3-ylamino)phenyl]sulfonylazepan-4-yl]prop-2-enamide
SMILESC=CC(=O)NC1CCCN(S(=O)(=O)c2ccc(Nc3cc4ccccc4cn3)cc2)CC1
InChIInChI=1S/C24H26N4O3S/c1-2-24(29)27-20-8-5-14-28(15-13-20)32(30,31)22-11-9-21(10-12-22)26-23-16-18-6-3-4-7-19(18)17-25-23/h2-4,6-7,9-12,16-17,20H,1,5,8,13-15H2,(H,25,26)(H,27,29)
InChIKeyQYCXCMYLPDDPNT-UHFFFAOYSA-N
MW450.56 g/mol
LogP3.82
Rot. Bonds6

About N-[1-[4-(isoquinolin-3-ylamino)phenyl]sulfonylazepan-4-yl]prop-2-enamide

N-[1-[4-(isoquinolin-3-ylamino)phenyl]sulfonylazepan-4-yl]prop-2-enamide (PubChem CID 89238217) has the molecular formula C24H26N4O3S and a molecular weight of 450.56 g/mol. Its IUPAC name is N-[1-[4-(isoquinolin-3-ylamino)phenyl]sulfonylazepan-4-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[1-[4-(isoquinolin-3-ylamino)phenyl]sulfonylazepan-4-yl]prop-2-enamide
PubChem CID89238217
Molecular FormulaC24H26N4O3S
Molecular Weight450.56 g/mol
Exact Mass450.17
IUPAC NameN-[1-[4-(isoquinolin-3-ylamino)phenyl]sulfonylazepan-4-yl]prop-2-enamide
SMILESC=CC(=O)NC1CCCN(S(=O)(=O)c2ccc(Nc3cc4ccccc4cn3)cc2)CC1
InChIInChI=1S/C24H26N4O3S/c1-2-24(29)27-20-8-5-14-28(15-13-20)32(30,31)22-11-9-21(10-12-22)26-23-16-18-6-3-4-7-19(18)17-25-23/h2-4,6-7,9-12,16-17,20H,1,5,8,13-15H2,(H,25,26)(H,27,29)
InChIKeyQYCXCMYLPDDPNT-UHFFFAOYSA-N
XLogP3.82
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(2-phenylethyl)-4-[4-(prop-2-enoylamino)azepan-1-yl]sulfonylbenzamide
CID 89236369
N-[1-(3-aminophenyl)sulfonylpiperidin-4-yl]prop-2-enamide
CID 89237397
benzyl-[3-[4-(prop-2-enoylamino)azepan-1-yl]sulfonylphenyl]carbamic acid
CID 89236196
N-[2-(4-phenylphenyl)ethyl]-4-[4-(prop-2-enoylamino)azepan-1-yl]sulfonylbenzamide
CID 89237765
N-[(3S)-1-(3-chloro-4-methylphenyl)sulfonylpiperidin-3-yl]prop-2-enamide
CID 89237996
N-(2-phenylcyclopropyl)-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
CID 78075590
N-[1-[(6-phenoxy-3-pyridinyl)sulfonyl]azepan-3-yl]prop-2-enamide
CID 89236222
N-[4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 89239186
N-(2-phenylethyl)-4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
CID 89237464
N-(1-adamantylmethyl)-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
CID 89236780
N-[4-(4-aminopiperidin-1-yl)sulfonylphenyl]prop-2-enamide
CID 52938413
N-methyl-N-[4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]cyclopropanecarboxamide
CID 89239014

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(isoquinolin-3-ylamino)phenyl]sulfonylazepan-4-yl]prop-2-enamide?
The IUPAC name of N-[1-[4-(isoquinolin-3-ylamino)phenyl]sulfonylazepan-4-yl]prop-2-enamide (CID 89238217) is N-[1-[4-(isoquinolin-3-ylamino)phenyl]sulfonylazepan-4-yl]prop-2-enamide.
What is the SMILES notation for N-[1-[4-(isoquinolin-3-ylamino)phenyl]sulfonylazepan-4-yl]prop-2-enamide?
The canonical SMILES for N-[1-[4-(isoquinolin-3-ylamino)phenyl]sulfonylazepan-4-yl]prop-2-enamide is C=CC(=O)NC1CCCN(S(=O)(=O)c2ccc(Nc3cc4ccccc4cn3)cc2)CC1.
What is the InChIKey of N-[1-[4-(isoquinolin-3-ylamino)phenyl]sulfonylazepan-4-yl]prop-2-enamide?
The InChIKey is QYCXCMYLPDDPNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O3S/c1-2-24(29)27-20-8-5-14-28(15-13-20)32(30,31)22-11-9-21(10-12-22)26-23-16-18-6-3-4-7-19(18)17-25-23/h2-4,6-7,9-12,16-17,20H,1,5,8,13-15H2,(H,25,26)(H,27,29).
What are the key properties of N-[1-[4-(isoquinolin-3-ylamino)phenyl]sulfonylazepan-4-yl]prop-2-enamide?
N-[1-[4-(isoquinolin-3-ylamino)phenyl]sulfonylazepan-4-yl]prop-2-enamide has a molecular weight of 450.56 g/mol, XLogP of 3.82, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(isoquinolin-3-ylamino)phenyl]sulfonylazepan-4-yl]prop-2-enamide is sourced from PubChem (CID 89238217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).