N-[4-[methyl-[3-(prop-2-enoylamino)propyl]sulfamoyl]phenyl]-4,5,6,7-tetrahydro-1H-indole-2-carboxamide

C22H28N4O4S — CID 89237286

IUPACN-[4-[methyl-[3-(prop-2-enoylamino)propyl]sulfamoyl]phenyl]-4,5,6,7-tetrahydro-1H-indole-2-carboxamide
SMILESC=CC(=O)NCCCN(C)S(=O)(=O)c1ccc(NC(=O)c2cc3c([nH]2)CCCC3)cc1
InChIInChI=1S/C22H28N4O4S/c1-3-21(27)23-13-6-14-26(2)31(29,30)18-11-9-17(10-12-18)24-22(28)20-15-16-7-4-5-8-19(16)25-20/h3,9-12,15,25H,1,4-8,13-14H2,2H3,(H,23,27)(H,24,28)
InChIKeyHEOPSDJRHPPYGW-UHFFFAOYSA-N
MW444.56 g/mol
LogP2.46
Rot. Bonds9

About N-[4-[methyl-[3-(prop-2-enoylamino)propyl]sulfamoyl]phenyl]-4,5,6,7-tetrahydro-1H-indole-2-carboxamide

N-[4-[methyl-[3-(prop-2-enoylamino)propyl]sulfamoyl]phenyl]-4,5,6,7-tetrahydro-1H-indole-2-carboxamide (PubChem CID 89237286) has the molecular formula C22H28N4O4S and a molecular weight of 444.56 g/mol. Its IUPAC name is N-[4-[methyl-[3-(prop-2-enoylamino)propyl]sulfamoyl]phenyl]-4,5,6,7-tetrahydro-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[4-[methyl-[3-(prop-2-enoylamino)propyl]sulfamoyl]phenyl]-4,5,6,7-tetrahydro-1H-indole-2-carboxamide
PubChem CID89237286
Molecular FormulaC22H28N4O4S
Molecular Weight444.56 g/mol
Exact Mass444.18
IUPAC NameN-[4-[methyl-[3-(prop-2-enoylamino)propyl]sulfamoyl]phenyl]-4,5,6,7-tetrahydro-1H-indole-2-carboxamide
SMILESC=CC(=O)NCCCN(C)S(=O)(=O)c1ccc(NC(=O)c2cc3c([nH]2)CCCC3)cc1
InChIInChI=1S/C22H28N4O4S/c1-3-21(27)23-13-6-14-26(2)31(29,30)18-11-9-17(10-12-18)24-22(28)20-15-16-7-4-5-8-19(16)25-20/h3,9-12,15,25H,1,4-8,13-14H2,2H3,(H,23,27)(H,24,28)
InChIKeyHEOPSDJRHPPYGW-UHFFFAOYSA-N
XLogP2.46
TPSA111.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[methyl-[3-(prop-2-enoylamino)propyl]sulfamoyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide
CID 89239167
N-[4-[[5-(prop-2-enoylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]sulfonyl]phenyl]-4,5,6,7-tetrahydro-1H-indole-2-carboxamide
CID 89238064
N-[3-[[4-(acetamidomethyl)phenyl]sulfonyl-methylamino]propyl]prop-2-enamide
CID 89237601
N-[3-[[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]sulfonyl-methylamino]propyl]prop-2-enamide
CID 89237716
N-[4-[butyl(methyl)sulfamoyl]phenyl]-2,3-dihydro-1H-indene-5-carboxamide
CID 9011474
N-[4-[butyl(methyl)sulfamoyl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7948713
N-[4-[butyl(methyl)sulfamoyl]phenyl]-1H-indole-2-carboxamide
CID 9223899
benzyl-[3-[methyl-[3-(prop-2-enoylamino)propyl]sulfamoyl]phenyl]carbamic acid
CID 89237490
N-ethyl-4-[4-[(4-fluorophenyl)sulfonyl-methylamino]butanoylamino]benzamide
CID 55802134
N-[4-[butyl(methyl)sulfamoyl]phenyl]-4-methylsulfanylbenzamide
CID 8623651
N-[4-[butyl(methyl)sulfamoyl]phenyl]-3-methylbenzamide
CID 7948731
N-[4-(dimethylsulfamoyl)phenyl]-2,3-dihydro-1H-indene-5-carboxamide
CID 9011603

Frequently Asked Questions

What is the IUPAC name of N-[4-[methyl-[3-(prop-2-enoylamino)propyl]sulfamoyl]phenyl]-4,5,6,7-tetrahydro-1H-indole-2-carboxamide?
The IUPAC name of N-[4-[methyl-[3-(prop-2-enoylamino)propyl]sulfamoyl]phenyl]-4,5,6,7-tetrahydro-1H-indole-2-carboxamide (CID 89237286) is N-[4-[methyl-[3-(prop-2-enoylamino)propyl]sulfamoyl]phenyl]-4,5,6,7-tetrahydro-1H-indole-2-carboxamide.
What is the SMILES notation for N-[4-[methyl-[3-(prop-2-enoylamino)propyl]sulfamoyl]phenyl]-4,5,6,7-tetrahydro-1H-indole-2-carboxamide?
The canonical SMILES for N-[4-[methyl-[3-(prop-2-enoylamino)propyl]sulfamoyl]phenyl]-4,5,6,7-tetrahydro-1H-indole-2-carboxamide is C=CC(=O)NCCCN(C)S(=O)(=O)c1ccc(NC(=O)c2cc3c([nH]2)CCCC3)cc1.
What is the InChIKey of N-[4-[methyl-[3-(prop-2-enoylamino)propyl]sulfamoyl]phenyl]-4,5,6,7-tetrahydro-1H-indole-2-carboxamide?
The InChIKey is HEOPSDJRHPPYGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4S/c1-3-21(27)23-13-6-14-26(2)31(29,30)18-11-9-17(10-12-18)24-22(28)20-15-16-7-4-5-8-19(16)25-20/h3,9-12,15,25H,1,4-8,13-14H2,2H3,(H,23,27)(H,24,28).
What are the key properties of N-[4-[methyl-[3-(prop-2-enoylamino)propyl]sulfamoyl]phenyl]-4,5,6,7-tetrahydro-1H-indole-2-carboxamide?
N-[4-[methyl-[3-(prop-2-enoylamino)propyl]sulfamoyl]phenyl]-4,5,6,7-tetrahydro-1H-indole-2-carboxamide has a molecular weight of 444.56 g/mol, XLogP of 2.46, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[methyl-[3-(prop-2-enoylamino)propyl]sulfamoyl]phenyl]-4,5,6,7-tetrahydro-1H-indole-2-carboxamide is sourced from PubChem (CID 89237286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).