N-[(3R,4S)-1-(acetylsulfamoyl)-3-carbamoylpiperidin-4-yl]-4,5-dichloro-1-methylindole-2-carboxamide

C18H21Cl2N5O5S — CID 130416972

IUPACN-[(3R,4S)-1-(acetylsulfamoyl)-3-carbamoylpiperidin-4-yl]-4,5-dichloro-1-methylindole-2-carboxamide
SMILESCC(=O)NS(=O)(=O)N1CC[C@H](NC(=O)c2cc3c(Cl)c(Cl)ccc3n2C)[C@H](C(N)=O)C1
InChIInChI=1S/C18H21Cl2N5O5S/c1-9(26)23-31(29,30)25-6-5-13(11(8-25)17(21)27)22-18(28)15-7-10-14(24(15)2)4-3-12(19)16(10)20/h3-4,7,11,13H,5-6,8H2,1-2H3,(H2,21,27)(H,22,28)(H,23,26)/t11-,13+/m1/s1
InChIKeyMVOIZGDVMQOYTJ-YPMHNXCESA-N
MW490.37 g/mol
LogP0.77
Rot. Bonds5

About N-[(3R,4S)-1-(acetylsulfamoyl)-3-carbamoylpiperidin-4-yl]-4,5-dichloro-1-methylindole-2-carboxamide

N-[(3R,4S)-1-(acetylsulfamoyl)-3-carbamoylpiperidin-4-yl]-4,5-dichloro-1-methylindole-2-carboxamide (PubChem CID 130416972) has the molecular formula C18H21Cl2N5O5S and a molecular weight of 490.37 g/mol. Its IUPAC name is N-[(3R,4S)-1-(acetylsulfamoyl)-3-carbamoylpiperidin-4-yl]-4,5-dichloro-1-methylindole-2-carboxamide.

Molecular Properties

Compound NameN-[(3R,4S)-1-(acetylsulfamoyl)-3-carbamoylpiperidin-4-yl]-4,5-dichloro-1-methylindole-2-carboxamide
PubChem CID130416972
Molecular FormulaC18H21Cl2N5O5S
Molecular Weight490.37 g/mol
Exact Mass489.06
IUPAC NameN-[(3R,4S)-1-(acetylsulfamoyl)-3-carbamoylpiperidin-4-yl]-4,5-dichloro-1-methylindole-2-carboxamide
SMILESCC(=O)NS(=O)(=O)N1CC[C@H](NC(=O)c2cc3c(Cl)c(Cl)ccc3n2C)[C@H](C(N)=O)C1
InChIInChI=1S/C18H21Cl2N5O5S/c1-9(26)23-31(29,30)25-6-5-13(11(8-25)17(21)27)22-18(28)15-7-10-14(24(15)2)4-3-12(19)16(10)20/h3-4,7,11,13H,5-6,8H2,1-2H3,(H2,21,27)(H,22,28)(H,23,26)/t11-,13+/m1/s1
InChIKeyMVOIZGDVMQOYTJ-YPMHNXCESA-N
XLogP0.77
TPSA143.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.37
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[(3R,4S)-1-(acetylsulfamoyl)-3-carbamoylpiperidin-4-yl]-4,5-dichloro-1-methylindole-2-carboxamide with MolForge

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Related Compounds

N-[(3R,4S)-1-(acetylsulfamoyl)-3-cyanopiperidin-4-yl]-4,5-dichloro-1-methylindole-2-carboxamide
CID 130408454
N-[1-(acetylsulfamoyl)azetidin-3-yl]-4,5-dichloro-1-methylindole-2-carboxamide
CID 130408286
N-[2-(acetylsulfamoyl)-2-azaspiro[3.3]heptan-7-yl]-4,5-dichloro-1-methylindole-2-carboxamide
CID 130417210
N-[1-acetamidosulfanyl-3-(aminomethyl)piperidin-4-yl]-4,5-dichloro-1-methylindole-2-carboxamide
CID 145367541
4,5-dichloro-N-[(3R,4S)-3-cyano-1-(pyrazin-2-ylsulfamoyl)piperidin-4-yl]-1-methylindole-2-carboxamide
CID 130408413
methyl 2-[4-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-1-(pyrazin-2-ylsulfamoyl)piperidin-3-yl]acetate
CID 130408290
4,5-dichloro-1-methyl-N-[4-(methylsulfonylcarbamoyl)cyclohexyl]indole-2-carboxamide
CID 130416961
4-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 130408441
methyl 2-[4-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]piperidin-3-yl]acetate
CID 130408370
4,5-dichloro-1-methyl-N-(4-sulfamoylphenyl)indole-2-carboxamide
CID 130408598
4,5-dichloro-1-methyl-N-[2-(methylcarbamoyl)-2-azaspiro[3.3]heptan-7-yl]indole-2-carboxamide
CID 130416903
4,5-dichloro-N-[3-(2-diazoacetyl)cyclohexyl]-1-methylindole-2-carboxamide
CID 145367596

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-1-(acetylsulfamoyl)-3-carbamoylpiperidin-4-yl]-4,5-dichloro-1-methylindole-2-carboxamide?
The IUPAC name of N-[(3R,4S)-1-(acetylsulfamoyl)-3-carbamoylpiperidin-4-yl]-4,5-dichloro-1-methylindole-2-carboxamide (CID 130416972) is N-[(3R,4S)-1-(acetylsulfamoyl)-3-carbamoylpiperidin-4-yl]-4,5-dichloro-1-methylindole-2-carboxamide.
What is the SMILES notation for N-[(3R,4S)-1-(acetylsulfamoyl)-3-carbamoylpiperidin-4-yl]-4,5-dichloro-1-methylindole-2-carboxamide?
The canonical SMILES for N-[(3R,4S)-1-(acetylsulfamoyl)-3-carbamoylpiperidin-4-yl]-4,5-dichloro-1-methylindole-2-carboxamide is CC(=O)NS(=O)(=O)N1CC[C@H](NC(=O)c2cc3c(Cl)c(Cl)ccc3n2C)[C@H](C(N)=O)C1.
What is the InChIKey of N-[(3R,4S)-1-(acetylsulfamoyl)-3-carbamoylpiperidin-4-yl]-4,5-dichloro-1-methylindole-2-carboxamide?
The InChIKey is MVOIZGDVMQOYTJ-YPMHNXCESA-N. The full InChI is InChI=1S/C18H21Cl2N5O5S/c1-9(26)23-31(29,30)25-6-5-13(11(8-25)17(21)27)22-18(28)15-7-10-14(24(15)2)4-3-12(19)16(10)20/h3-4,7,11,13H,5-6,8H2,1-2H3,(H2,21,27)(H,22,28)(H,23,26)/t11-,13+/m1/s1.
What are the key properties of N-[(3R,4S)-1-(acetylsulfamoyl)-3-carbamoylpiperidin-4-yl]-4,5-dichloro-1-methylindole-2-carboxamide?
N-[(3R,4S)-1-(acetylsulfamoyl)-3-carbamoylpiperidin-4-yl]-4,5-dichloro-1-methylindole-2-carboxamide has a molecular weight of 490.37 g/mol, XLogP of 0.77, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-1-(acetylsulfamoyl)-3-carbamoylpiperidin-4-yl]-4,5-dichloro-1-methylindole-2-carboxamide is sourced from PubChem (CID 130416972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).