methyl N-[[4-(3-aminopropyl)-1,4-diazepan-1-yl]sulfonyl]carbamate

C10H22N4O4S — CID 114461182

IUPACmethyl N-[[4-(3-aminopropyl)-1,4-diazepan-1-yl]sulfonyl]carbamate
SMILESCOC(=O)NS(=O)(=O)N1CCCN(CCCN)CC1
InChIInChI=1S/C10H22N4O4S/c1-18-10(15)12-19(16,17)14-7-3-6-13(8-9-14)5-2-4-11/h2-9,11H2,1H3,(H,12,15)
InChIKeyPKAFQVQGQXRTQV-UHFFFAOYSA-N
MW294.38 g/mol
LogP-1.06
Rot. Bonds5

About methyl N-[[4-(3-aminopropyl)-1,4-diazepan-1-yl]sulfonyl]carbamate

methyl N-[[4-(3-aminopropyl)-1,4-diazepan-1-yl]sulfonyl]carbamate (PubChem CID 114461182) has the molecular formula C10H22N4O4S and a molecular weight of 294.38 g/mol. Its IUPAC name is methyl N-[[4-(3-aminopropyl)-1,4-diazepan-1-yl]sulfonyl]carbamate.

Molecular Properties

Compound Namemethyl N-[[4-(3-aminopropyl)-1,4-diazepan-1-yl]sulfonyl]carbamate
PubChem CID114461182
Molecular FormulaC10H22N4O4S
Molecular Weight294.38 g/mol
Exact Mass294.14
IUPAC Namemethyl N-[[4-(3-aminopropyl)-1,4-diazepan-1-yl]sulfonyl]carbamate
SMILESCOC(=O)NS(=O)(=O)N1CCCN(CCCN)CC1
InChIInChI=1S/C10H22N4O4S/c1-18-10(15)12-19(16,17)14-7-3-6-13(8-9-14)5-2-4-11/h2-9,11H2,1H3,(H,12,15)
InChIKeyPKAFQVQGQXRTQV-UHFFFAOYSA-N
XLogP-1.06
TPSA104.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 5-1.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl N-[4-(4-aminobutyl)piperazin-1-yl]sulfonylcarbamate
CID 114461191
propan-2-yl N-[4-(4-aminobutyl)piperazin-1-yl]sulfonylcarbamate
CID 114461189
methyl N-[[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]sulfonyl]carbamate
CID 114461198
methyl N-[4-(2-chloroethyl)piperazin-1-yl]sulfonylcarbamate
CID 114466217
4-(3-aminopropyl)-N-cyclopropyl-1,4-diazepane-1-sulfonamide
CID 114803506
3-[4-(3-methoxypropylsulfonyl)-1,4-diazepan-1-yl]propan-1-amine
CID 63289792
4-(3-aminopropyl)-N-methyl-N-propan-2-yl-1,4-diazepane-1-sulfonamide
CID 61455645
methyl 3-[4-(ethoxycarbonylsulfamoyl)piperazin-1-yl]propanoate
CID 114465560
3-[4-(3-methylbutylsulfonyl)-1,4-diazepan-1-yl]propan-1-amine
CID 63832630
3-[4-(2-propylsulfonylethyl)-1,4-diazepan-1-yl]propan-1-amine
CID 106722626
1-[4-(3-aminopropyl)-1,4-diazepan-1-yl]-2-methoxyethanone
CID 61277558
5-[4-(2-ethoxyethylsulfonyl)-1,4-diazepan-1-yl]pentan-1-amine
CID 63245672

Frequently Asked Questions

What is the IUPAC name of methyl N-[[4-(3-aminopropyl)-1,4-diazepan-1-yl]sulfonyl]carbamate?
The IUPAC name of methyl N-[[4-(3-aminopropyl)-1,4-diazepan-1-yl]sulfonyl]carbamate (CID 114461182) is methyl N-[[4-(3-aminopropyl)-1,4-diazepan-1-yl]sulfonyl]carbamate.
What is the SMILES notation for methyl N-[[4-(3-aminopropyl)-1,4-diazepan-1-yl]sulfonyl]carbamate?
The canonical SMILES for methyl N-[[4-(3-aminopropyl)-1,4-diazepan-1-yl]sulfonyl]carbamate is COC(=O)NS(=O)(=O)N1CCCN(CCCN)CC1.
What is the InChIKey of methyl N-[[4-(3-aminopropyl)-1,4-diazepan-1-yl]sulfonyl]carbamate?
The InChIKey is PKAFQVQGQXRTQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22N4O4S/c1-18-10(15)12-19(16,17)14-7-3-6-13(8-9-14)5-2-4-11/h2-9,11H2,1H3,(H,12,15).
What are the key properties of methyl N-[[4-(3-aminopropyl)-1,4-diazepan-1-yl]sulfonyl]carbamate?
methyl N-[[4-(3-aminopropyl)-1,4-diazepan-1-yl]sulfonyl]carbamate has a molecular weight of 294.38 g/mol, XLogP of -1.06, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[4-(3-aminopropyl)-1,4-diazepan-1-yl]sulfonyl]carbamate is sourced from PubChem (CID 114461182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).