N-[1-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]azepan-3-yl]prop-2-enamide

C18H26N4O4S — CID 89236153

IUPACN-[1-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]azepan-3-yl]prop-2-enamide
SMILESC=CC(=O)NC1CCCCN(S(=O)(=O)c2ccc(N3CCOCC3)nc2)C1
InChIInChI=1S/C18H26N4O4S/c1-2-18(23)20-15-5-3-4-8-22(14-15)27(24,25)16-6-7-17(19-13-16)21-9-11-26-12-10-21/h2,6-7,13,15H,1,3-5,8-12,14H2,(H,20,23)
InChIKeyNTWMYRQIFASFOX-UHFFFAOYSA-N
MW394.50 g/mol
LogP0.76
Rot. Bonds5

About N-[1-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]azepan-3-yl]prop-2-enamide

N-[1-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]azepan-3-yl]prop-2-enamide (PubChem CID 89236153) has the molecular formula C18H26N4O4S and a molecular weight of 394.50 g/mol. Its IUPAC name is N-[1-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]azepan-3-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[1-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]azepan-3-yl]prop-2-enamide
PubChem CID89236153
Molecular FormulaC18H26N4O4S
Molecular Weight394.50 g/mol
Exact Mass394.17
IUPAC NameN-[1-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]azepan-3-yl]prop-2-enamide
SMILESC=CC(=O)NC1CCCCN(S(=O)(=O)c2ccc(N3CCOCC3)nc2)C1
InChIInChI=1S/C18H26N4O4S/c1-2-18(23)20-15-5-3-4-8-22(14-15)27(24,25)16-6-7-17(19-13-16)21-9-11-26-12-10-21/h2,6-7,13,15H,1,3-5,8-12,14H2,(H,20,23)
InChIKeyNTWMYRQIFASFOX-UHFFFAOYSA-N
XLogP0.76
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[(6-phenoxy-3-pyridinyl)sulfonyl]azepan-3-yl]prop-2-enamide
CID 89236222
N-[1-(4-methoxy-3-methylphenyl)sulfonylazepan-3-yl]prop-2-enamide
CID 89238663
4-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]piperazine-2-carboxylic acid
CID 56876762
N-[(3S)-1-(3-chloro-4-methylphenyl)sulfonylpiperidin-3-yl]prop-2-enamide
CID 89237996
N-methyl-N-[4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]cyclopropanecarboxamide
CID 89239014
cyclopentyl-[4-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)piperazin-1-yl]methanone
CID 36727474
(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(6-morpholin-4-yl-3-pyridinyl)prop-2-enamide
CID 43038050
1-(5-piperidin-1-ylsulfonyl-2-pyridinyl)azetidine-3-carboxylic acid
CID 122064558
N-(6-morpholin-4-yl-3-pyridinyl)prop-2-enamide
CID 43699902
[4-[(6-morpholin-4-yl-3-pyridinyl)sulfonylamino]cyclohexyl]carbamic acid
CID 174214991
N-[1-[(6-phenyl-3-pyridinyl)sulfonyl]azetidin-3-yl]prop-2-enamide
CID 89237229
N-[4-[3-(prop-2-enoylamino)azepan-1-yl]sulfonylphenyl]-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
CID 89235912

Frequently Asked Questions

What is the IUPAC name of N-[1-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]azepan-3-yl]prop-2-enamide?
The IUPAC name of N-[1-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]azepan-3-yl]prop-2-enamide (CID 89236153) is N-[1-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]azepan-3-yl]prop-2-enamide.
What is the SMILES notation for N-[1-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]azepan-3-yl]prop-2-enamide?
The canonical SMILES for N-[1-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]azepan-3-yl]prop-2-enamide is C=CC(=O)NC1CCCCN(S(=O)(=O)c2ccc(N3CCOCC3)nc2)C1.
What is the InChIKey of N-[1-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]azepan-3-yl]prop-2-enamide?
The InChIKey is NTWMYRQIFASFOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O4S/c1-2-18(23)20-15-5-3-4-8-22(14-15)27(24,25)16-6-7-17(19-13-16)21-9-11-26-12-10-21/h2,6-7,13,15H,1,3-5,8-12,14H2,(H,20,23).
What are the key properties of N-[1-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]azepan-3-yl]prop-2-enamide?
N-[1-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]azepan-3-yl]prop-2-enamide has a molecular weight of 394.50 g/mol, XLogP of 0.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]azepan-3-yl]prop-2-enamide is sourced from PubChem (CID 89236153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).