N-methyl-N-[4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]cyclopropanecarboxamide

C19H25N3O4S — CID 89239014

IUPACN-methyl-N-[4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]cyclopropanecarboxamide
SMILESC=CC(=O)N[C@H]1CCCN(S(=O)(=O)c2ccc(N(C)C(=O)C3CC3)cc2)C1
InChIInChI=1S/C19H25N3O4S/c1-3-18(23)20-15-5-4-12-22(13-15)27(25,26)17-10-8-16(9-11-17)21(2)19(24)14-6-7-14/h3,8-11,14-15H,1,4-7,12-13H2,2H3,(H,20,23)/t15-/m0/s1
InChIKeyQSSOBXICKSYOLR-HNNXBMFYSA-N
MW391.49 g/mol
LogP1.51
Rot. Bonds6

About N-methyl-N-[4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]cyclopropanecarboxamide

N-methyl-N-[4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]cyclopropanecarboxamide (PubChem CID 89239014) has the molecular formula C19H25N3O4S and a molecular weight of 391.49 g/mol. Its IUPAC name is N-methyl-N-[4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-methyl-N-[4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]cyclopropanecarboxamide
PubChem CID89239014
Molecular FormulaC19H25N3O4S
Molecular Weight391.49 g/mol
Exact Mass391.16
IUPAC NameN-methyl-N-[4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]cyclopropanecarboxamide
SMILESC=CC(=O)N[C@H]1CCCN(S(=O)(=O)c2ccc(N(C)C(=O)C3CC3)cc2)C1
InChIInChI=1S/C19H25N3O4S/c1-3-18(23)20-15-5-4-12-22(13-15)27(25,26)17-10-8-16(9-11-17)21(2)19(24)14-6-7-14/h3,8-11,14-15H,1,4-7,12-13H2,2H3,(H,20,23)/t15-/m0/s1
InChIKeyQSSOBXICKSYOLR-HNNXBMFYSA-N
XLogP1.51
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-N-[4-[3-(prop-2-enoylamino)azetidin-1-yl]sulfonylphenyl]oxane-4-carboxamide
CID 89235923
N-[4-[2,6-dimethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]-N-methylcyclopropanecarboxamide
CID 89238281
N-methyl-N-[4-[[6-(prop-2-enoylamino)-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]phenyl]oxane-4-carboxamide
CID 89238203
N-[(3S)-1-(3-chloro-4-methylphenyl)sulfonylpiperidin-3-yl]prop-2-enamide
CID 89237996
N-methyl-N-[4-[4-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]oxane-4-carboxamide
CID 89239013
N-(2-phenylethyl)-4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
CID 89237464
N-[1-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]azepan-3-yl]prop-2-enamide
CID 89236153
N-[2-(3,4-dimethylphenyl)ethyl]-4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
CID 89238384
N-[4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 89239186
N-[1-[(6-phenoxy-3-pyridinyl)sulfonyl]azepan-3-yl]prop-2-enamide
CID 89236222
(3S)-1-(4-ethoxyphenyl)sulfonyl-N-(4-fluorophenyl)-N-methylpiperidine-3-carboxamide
CID 125049657
N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
CID 89236665

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]cyclopropanecarboxamide?
The IUPAC name of N-methyl-N-[4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]cyclopropanecarboxamide (CID 89239014) is N-methyl-N-[4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-methyl-N-[4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]cyclopropanecarboxamide?
The canonical SMILES for N-methyl-N-[4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]cyclopropanecarboxamide is C=CC(=O)N[C@H]1CCCN(S(=O)(=O)c2ccc(N(C)C(=O)C3CC3)cc2)C1.
What is the InChIKey of N-methyl-N-[4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]cyclopropanecarboxamide?
The InChIKey is QSSOBXICKSYOLR-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H25N3O4S/c1-3-18(23)20-15-5-4-12-22(13-15)27(25,26)17-10-8-16(9-11-17)21(2)19(24)14-6-7-14/h3,8-11,14-15H,1,4-7,12-13H2,2H3,(H,20,23)/t15-/m0/s1.
What are the key properties of N-methyl-N-[4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]cyclopropanecarboxamide?
N-methyl-N-[4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]cyclopropanecarboxamide has a molecular weight of 391.49 g/mol, XLogP of 1.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]cyclopropanecarboxamide is sourced from PubChem (CID 89239014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).