N-[3-(acetylsulfamoylamino)-1-[3-(hydroxymethyl)phenyl]propyl]-4-chloro-1,5-dimethylindole-2-carboxamide

C23H27ClN4O5S — CID 163904000

IUPACN-[3-(acetylsulfamoylamino)-1-[3-(hydroxymethyl)phenyl]propyl]-4-chloro-1,5-dimethylindole-2-carboxamide
SMILESCC(=O)NS(=O)(=O)NCCC(NC(=O)c1cc2c(Cl)c(C)ccc2n1C)c1cccc(CO)c1
InChIInChI=1S/C23H27ClN4O5S/c1-14-7-8-20-18(22(14)24)12-21(28(20)3)23(31)26-19(17-6-4-5-16(11-17)13-29)9-10-25-34(32,33)27-15(2)30/h4-8,11-12,19,25,29H,9-10,13H2,1-3H3,(H,26,31)(H,27,30)
InChIKeyFHEGBIDIFXYBQI-UHFFFAOYSA-N
MW507.01 g/mol
LogP2.46
Rot. Bonds9

About N-[3-(acetylsulfamoylamino)-1-[3-(hydroxymethyl)phenyl]propyl]-4-chloro-1,5-dimethylindole-2-carboxamide

N-[3-(acetylsulfamoylamino)-1-[3-(hydroxymethyl)phenyl]propyl]-4-chloro-1,5-dimethylindole-2-carboxamide (PubChem CID 163904000) has the molecular formula C23H27ClN4O5S and a molecular weight of 507.01 g/mol. Its IUPAC name is N-[3-(acetylsulfamoylamino)-1-[3-(hydroxymethyl)phenyl]propyl]-4-chloro-1,5-dimethylindole-2-carboxamide.

Molecular Properties

Compound NameN-[3-(acetylsulfamoylamino)-1-[3-(hydroxymethyl)phenyl]propyl]-4-chloro-1,5-dimethylindole-2-carboxamide
PubChem CID163904000
Molecular FormulaC23H27ClN4O5S
Molecular Weight507.01 g/mol
Exact Mass506.14
IUPAC NameN-[3-(acetylsulfamoylamino)-1-[3-(hydroxymethyl)phenyl]propyl]-4-chloro-1,5-dimethylindole-2-carboxamide
SMILESCC(=O)NS(=O)(=O)NCCC(NC(=O)c1cc2c(Cl)c(C)ccc2n1C)c1cccc(CO)c1
InChIInChI=1S/C23H27ClN4O5S/c1-14-7-8-20-18(22(14)24)12-21(28(20)3)23(31)26-19(17-6-4-5-16(11-17)13-29)9-10-25-34(32,33)27-15(2)30/h4-8,11-12,19,25,29H,9-10,13H2,1-3H3,(H,26,31)(H,27,30)
InChIKeyFHEGBIDIFXYBQI-UHFFFAOYSA-N
XLogP2.46
TPSA129.53 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.01
LogP ≤ 52.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-(acetylsulfamoylamino)-1-[3-(hydroxymethyl)phenyl]propyl]-4-chloro-1,5-dimethylindole-2-carboxamide?
The IUPAC name of N-[3-(acetylsulfamoylamino)-1-[3-(hydroxymethyl)phenyl]propyl]-4-chloro-1,5-dimethylindole-2-carboxamide (CID 163904000) is N-[3-(acetylsulfamoylamino)-1-[3-(hydroxymethyl)phenyl]propyl]-4-chloro-1,5-dimethylindole-2-carboxamide.
What is the SMILES notation for N-[3-(acetylsulfamoylamino)-1-[3-(hydroxymethyl)phenyl]propyl]-4-chloro-1,5-dimethylindole-2-carboxamide?
The canonical SMILES for N-[3-(acetylsulfamoylamino)-1-[3-(hydroxymethyl)phenyl]propyl]-4-chloro-1,5-dimethylindole-2-carboxamide is CC(=O)NS(=O)(=O)NCCC(NC(=O)c1cc2c(Cl)c(C)ccc2n1C)c1cccc(CO)c1.
What is the InChIKey of N-[3-(acetylsulfamoylamino)-1-[3-(hydroxymethyl)phenyl]propyl]-4-chloro-1,5-dimethylindole-2-carboxamide?
The InChIKey is FHEGBIDIFXYBQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN4O5S/c1-14-7-8-20-18(22(14)24)12-21(28(20)3)23(31)26-19(17-6-4-5-16(11-17)13-29)9-10-25-34(32,33)27-15(2)30/h4-8,11-12,19,25,29H,9-10,13H2,1-3H3,(H,26,31)(H,27,30).
What are the key properties of N-[3-(acetylsulfamoylamino)-1-[3-(hydroxymethyl)phenyl]propyl]-4-chloro-1,5-dimethylindole-2-carboxamide?
N-[3-(acetylsulfamoylamino)-1-[3-(hydroxymethyl)phenyl]propyl]-4-chloro-1,5-dimethylindole-2-carboxamide has a molecular weight of 507.01 g/mol, XLogP of 2.46, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(acetylsulfamoylamino)-1-[3-(hydroxymethyl)phenyl]propyl]-4-chloro-1,5-dimethylindole-2-carboxamide is sourced from PubChem (CID 163904000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).