N-(3-aminopropyl)methanesulfonamide;tert-butyl N-[3-(methanesulfonamido)propyl]carbamate

C13H32N4O6S2 — CID 157413343

IUPACN-(3-aminopropyl)methanesulfonamide;tert-butyl N-[3-(methanesulfonamido)propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNS(C)(=O)=O.CS(=O)(=O)NCCCN
InChIInChI=1S/C9H20N2O4S.C4H12N2O2S/c1-9(2,3)15-8(12)10-6-5-7-11-16(4,13)14;1-9(7,8)6-4-2-3-5/h11H,5-7H2,1-4H3,(H,10,12);6H,2-5H2,1H3
InChIKeyBONYBPNTFRAZNI-UHFFFAOYSA-N
MW404.56 g/mol
LogP-0.67
Rot. Bonds9

About N-(3-aminopropyl)methanesulfonamide;tert-butyl N-[3-(methanesulfonamido)propyl]carbamate

N-(3-aminopropyl)methanesulfonamide;tert-butyl N-[3-(methanesulfonamido)propyl]carbamate (PubChem CID 157413343) has the molecular formula C13H32N4O6S2 and a molecular weight of 404.56 g/mol. Its IUPAC name is N-(3-aminopropyl)methanesulfonamide;tert-butyl N-[3-(methanesulfonamido)propyl]carbamate.

Molecular Properties

Compound NameN-(3-aminopropyl)methanesulfonamide;tert-butyl N-[3-(methanesulfonamido)propyl]carbamate
PubChem CID157413343
Molecular FormulaC13H32N4O6S2
Molecular Weight404.56 g/mol
Exact Mass404.18
IUPAC NameN-(3-aminopropyl)methanesulfonamide;tert-butyl N-[3-(methanesulfonamido)propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNS(C)(=O)=O.CS(=O)(=O)NCCCN
InChIInChI=1S/C9H20N2O4S.C4H12N2O2S/c1-9(2,3)15-8(12)10-6-5-7-11-16(4,13)14;1-9(7,8)6-4-2-3-5/h11H,5-7H2,1-4H3,(H,10,12);6H,2-5H2,1H3
InChIKeyBONYBPNTFRAZNI-UHFFFAOYSA-N
XLogP-0.67
TPSA156.69 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.56
LogP ≤ 5-0.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-[(2-aminoacetyl)amino]propyl]carbamate
CID 23591745
tert-butyl N-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]propyl]carbamate
CID 10404463
[2-(3-aminopropylamino)-2-oxoethyl]-trimethylazanium;trimethyl-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-2-oxoethyl]azanium;diiodide;hydrochloride
CID 166463723
tert-butyl N-[3-(2-aminoethoxy)propyl]carbamate
CID 87187149
3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylsulfamoyl]propanoic acid
CID 114518054
tert-butyl N-[4-(3-aminopropanoylamino)butyl]carbamate
CID 175666351
3-aminopropyl-[3-[dimethyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]azaniumyl]propyl]-dimethylazanium
CID 57143385
tert-butyl N-[6-[8-(6-aminohexanoylamino)octylamino]-6-oxohexyl]carbamate
CID 10576339
2-bromoacetic acid;tert-butyl N-(6-aminohexyl)carbamate
CID 87525773
tert-butyl N-[5-(6-aminohexanoylamino)pentyl]carbamate
CID 18941878
tert-butyl N-[13-(3-aminopropylamino)-4-oxotridecyl]carbamate
CID 58260342
4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylsulfamoyl]butanoic acid
CID 114518052

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)methanesulfonamide;tert-butyl N-[3-(methanesulfonamido)propyl]carbamate?
The IUPAC name of N-(3-aminopropyl)methanesulfonamide;tert-butyl N-[3-(methanesulfonamido)propyl]carbamate (CID 157413343) is N-(3-aminopropyl)methanesulfonamide;tert-butyl N-[3-(methanesulfonamido)propyl]carbamate.
What is the SMILES notation for N-(3-aminopropyl)methanesulfonamide;tert-butyl N-[3-(methanesulfonamido)propyl]carbamate?
The canonical SMILES for N-(3-aminopropyl)methanesulfonamide;tert-butyl N-[3-(methanesulfonamido)propyl]carbamate is CC(C)(C)OC(=O)NCCCNS(C)(=O)=O.CS(=O)(=O)NCCCN.
What is the InChIKey of N-(3-aminopropyl)methanesulfonamide;tert-butyl N-[3-(methanesulfonamido)propyl]carbamate?
The InChIKey is BONYBPNTFRAZNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2O4S.C4H12N2O2S/c1-9(2,3)15-8(12)10-6-5-7-11-16(4,13)14;1-9(7,8)6-4-2-3-5/h11H,5-7H2,1-4H3,(H,10,12);6H,2-5H2,1H3.
What are the key properties of N-(3-aminopropyl)methanesulfonamide;tert-butyl N-[3-(methanesulfonamido)propyl]carbamate?
N-(3-aminopropyl)methanesulfonamide;tert-butyl N-[3-(methanesulfonamido)propyl]carbamate has a molecular weight of 404.56 g/mol, XLogP of -0.67, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)methanesulfonamide;tert-butyl N-[3-(methanesulfonamido)propyl]carbamate is sourced from PubChem (CID 157413343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).