ethyl N-[2-(1-methylsulfonylpropan-2-ylamino)ethyl]carbamate

C9H20N2O4S — CID 115901299

IUPACethyl N-[2-(1-methylsulfonylpropan-2-ylamino)ethyl]carbamate
SMILESCCOC(=O)NCCNC(C)CS(C)(=O)=O
InChIInChI=1S/C9H20N2O4S/c1-4-15-9(12)11-6-5-10-8(2)7-16(3,13)14/h8,10H,4-7H2,1-3H3,(H,11,12)
InChIKeyXFWHMQPVRBHKEL-UHFFFAOYSA-N
MW252.34 g/mol
LogP-0.24
Rot. Bonds7

About ethyl N-[2-(1-methylsulfonylpropan-2-ylamino)ethyl]carbamate

ethyl N-[2-(1-methylsulfonylpropan-2-ylamino)ethyl]carbamate (PubChem CID 115901299) has the molecular formula C9H20N2O4S and a molecular weight of 252.34 g/mol. Its IUPAC name is ethyl N-[2-(1-methylsulfonylpropan-2-ylamino)ethyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-(1-methylsulfonylpropan-2-ylamino)ethyl]carbamate
PubChem CID115901299
Molecular FormulaC9H20N2O4S
Molecular Weight252.34 g/mol
Exact Mass252.11
IUPAC Nameethyl N-[2-(1-methylsulfonylpropan-2-ylamino)ethyl]carbamate
SMILESCCOC(=O)NCCNC(C)CS(C)(=O)=O
InChIInChI=1S/C9H20N2O4S/c1-4-15-9(12)11-6-5-10-8(2)7-16(3,13)14/h8,10H,4-7H2,1-3H3,(H,11,12)
InChIKeyXFWHMQPVRBHKEL-UHFFFAOYSA-N
XLogP-0.24
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 5-0.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(1-methylsulfonylpropan-2-ylamino)ethylurea
CID 83111655
ethyl N-[2-(1-cyclopropylpropan-2-ylamino)ethyl]carbamate
CID 115889548
ethyl N-[2-[[(2R)-2-propan-2-ylsulfonylpropanoyl]amino]ethyl]carbamate
CID 97029196
ethyl N-[2-[[(2S)-2-propan-2-ylsulfonylpropanoyl]amino]ethyl]carbamate
CID 97029197
2-(ethoxycarbonylamino)ethyl methanesulfonate
CID 19775872
3,3-diethoxy-N-(1-methylsulfonylpropan-2-yl)propan-1-amine
CID 81092736
ethyl N-[2-(methylamino)ethyl]carbamate
CID 20763174
methyl 4-(1-methylsulfonylpropan-2-ylamino)butanoate
CID 64629341
ethyl N-[2-(dicyclopropylmethylamino)ethyl]carbamate
CID 115889538
ethyl N-propylcarbamate
CID 12199
N-(1-methylsulfonylpropan-2-yl)heptan-1-amine
CID 64629373
ethyl N-[2-(2-methylpropylcarbamoylamino)ethyl]carbamate
CID 108867369

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-(1-methylsulfonylpropan-2-ylamino)ethyl]carbamate?
The IUPAC name of ethyl N-[2-(1-methylsulfonylpropan-2-ylamino)ethyl]carbamate (CID 115901299) is ethyl N-[2-(1-methylsulfonylpropan-2-ylamino)ethyl]carbamate.
What is the SMILES notation for ethyl N-[2-(1-methylsulfonylpropan-2-ylamino)ethyl]carbamate?
The canonical SMILES for ethyl N-[2-(1-methylsulfonylpropan-2-ylamino)ethyl]carbamate is CCOC(=O)NCCNC(C)CS(C)(=O)=O.
What is the InChIKey of ethyl N-[2-(1-methylsulfonylpropan-2-ylamino)ethyl]carbamate?
The InChIKey is XFWHMQPVRBHKEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2O4S/c1-4-15-9(12)11-6-5-10-8(2)7-16(3,13)14/h8,10H,4-7H2,1-3H3,(H,11,12).
What are the key properties of ethyl N-[2-(1-methylsulfonylpropan-2-ylamino)ethyl]carbamate?
ethyl N-[2-(1-methylsulfonylpropan-2-ylamino)ethyl]carbamate has a molecular weight of 252.34 g/mol, XLogP of -0.24, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-(1-methylsulfonylpropan-2-ylamino)ethyl]carbamate is sourced from PubChem (CID 115901299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).