N-[5-[3-(aminomethyl)phenyl]-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonamide;N-[5-[3-(methanesulfonamidomethyl)phenyl]-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonamide

C39H50N4O6S3 — CID 69349963

IUPACN-[5-[3-(aminomethyl)phenyl]-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonamide;N-[5-[3-(methanesulfonamidomethyl)phenyl]-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)NC1Cc2ccc(-c3cccc(CN)c3)cc2C1.CC(C)S(=O)(=O)NC1Cc2ccc(-c3cccc(CNS(C)(=O)=O)c3)cc2C1
InChIInChI=1S/C20H26N2O4S2.C19H24N2O2S/c1-14(2)28(25,26)22-20-11-18-8-7-17(10-19(18)12-20)16-6-4-5-15(9-16)13-21-27(3,23)24;1-13(2)24(22,23)21-19-10-17-7-6-16(9-18(17)11-19)15-5-3-4-14(8-15)12-20/h4-10,14,20-22H,11-13H2,1-3H3;3-9,13,19,21H,10-12,20H2,1-2H3
InChIKeyRPEZYRMUOWXKDG-UHFFFAOYSA-N
MW767.05 g/mol
LogP4.81
Rot. Bonds12

About N-[5-[3-(aminomethyl)phenyl]-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonamide;N-[5-[3-(methanesulfonamidomethyl)phenyl]-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonamide

N-[5-[3-(aminomethyl)phenyl]-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonamide;N-[5-[3-(methanesulfonamidomethyl)phenyl]-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonamide (PubChem CID 69349963) has the molecular formula C39H50N4O6S3 and a molecular weight of 767.05 g/mol. Its IUPAC name is N-[5-[3-(aminomethyl)phenyl]-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonamide;N-[5-[3-(methanesulfonamidomethyl)phenyl]-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonamide.

Molecular Properties

Compound NameN-[5-[3-(aminomethyl)phenyl]-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonamide;N-[5-[3-(methanesulfonamidomethyl)phenyl]-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonamide
PubChem CID69349963
Molecular FormulaC39H50N4O6S3
Molecular Weight767.05 g/mol
Exact Mass766.29
IUPAC NameN-[5-[3-(aminomethyl)phenyl]-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonamide;N-[5-[3-(methanesulfonamidomethyl)phenyl]-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)NC1Cc2ccc(-c3cccc(CN)c3)cc2C1.CC(C)S(=O)(=O)NC1Cc2ccc(-c3cccc(CNS(C)(=O)=O)c3)cc2C1
InChIInChI=1S/C20H26N2O4S2.C19H24N2O2S/c1-14(2)28(25,26)22-20-11-18-8-7-17(10-19(18)12-20)16-6-4-5-15(9-16)13-21-27(3,23)24;1-13(2)24(22,23)21-19-10-17-7-6-16(9-18(17)11-19)15-5-3-4-14(8-15)12-20/h4-10,14,20-22H,11-13H2,1-3H3;3-9,13,19,21H,10-12,20H2,1-2H3
InChIKeyRPEZYRMUOWXKDG-UHFFFAOYSA-N
XLogP4.81
TPSA164.53 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500767.05
LogP ≤ 54.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze N-[5-[3-(aminomethyl)phenyl]-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonamide;N-[5-[3-(methanesulfonamidomethyl)phenyl]-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[3-(aminomethyl)phenyl]-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonamide;N-[5-[3-(methanesulfonamidomethyl)phenyl]-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonamide?
The IUPAC name of N-[5-[3-(aminomethyl)phenyl]-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonamide;N-[5-[3-(methanesulfonamidomethyl)phenyl]-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonamide (CID 69349963) is N-[5-[3-(aminomethyl)phenyl]-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonamide;N-[5-[3-(methanesulfonamidomethyl)phenyl]-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonamide.
What is the SMILES notation for N-[5-[3-(aminomethyl)phenyl]-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonamide;N-[5-[3-(methanesulfonamidomethyl)phenyl]-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonamide?
The canonical SMILES for N-[5-[3-(aminomethyl)phenyl]-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonamide;N-[5-[3-(methanesulfonamidomethyl)phenyl]-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonamide is CC(C)S(=O)(=O)NC1Cc2ccc(-c3cccc(CN)c3)cc2C1.CC(C)S(=O)(=O)NC1Cc2ccc(-c3cccc(CNS(C)(=O)=O)c3)cc2C1.
What is the InChIKey of N-[5-[3-(aminomethyl)phenyl]-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonamide;N-[5-[3-(methanesulfonamidomethyl)phenyl]-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonamide?
The InChIKey is RPEZYRMUOWXKDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O4S2.C19H24N2O2S/c1-14(2)28(25,26)22-20-11-18-8-7-17(10-19(18)12-20)16-6-4-5-15(9-16)13-21-27(3,23)24;1-13(2)24(22,23)21-19-10-17-7-6-16(9-18(17)11-19)15-5-3-4-14(8-15)12-20/h4-10,14,20-22H,11-13H2,1-3H3;3-9,13,19,21H,10-12,20H2,1-2H3.
What are the key properties of N-[5-[3-(aminomethyl)phenyl]-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonamide;N-[5-[3-(methanesulfonamidomethyl)phenyl]-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonamide?
N-[5-[3-(aminomethyl)phenyl]-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonamide;N-[5-[3-(methanesulfonamidomethyl)phenyl]-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonamide has a molecular weight of 767.05 g/mol, XLogP of 4.81, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-(aminomethyl)phenyl]-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonamide;N-[5-[3-(methanesulfonamidomethyl)phenyl]-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonamide is sourced from PubChem (CID 69349963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).