(2S)-1-N-[cyclopropyl(methyl)sulfamoyl]-1-N,3,3-trimethyl-2-N-propan-2-ylbutane-1,2-diamine

C14H31N3O2S — CID 58821546

IUPAC(2S)-1-N-[cyclopropyl(methyl)sulfamoyl]-1-N,3,3-trimethyl-2-N-propan-2-ylbutane-1,2-diamine
SMILESCC(C)N[C@H](CN(C)S(=O)(=O)N(C)C1CC1)C(C)(C)C
InChIInChI=1S/C14H31N3O2S/c1-11(2)15-13(14(3,4)5)10-16(6)20(18,19)17(7)12-8-9-12/h11-13,15H,8-10H2,1-7H3/t13-/m1/s1
InChIKeyZNGQISOSHXQFDJ-CYBMUJFWSA-N
MW305.49 g/mol
LogP1.67
Rot. Bonds7

About (2S)-1-N-[cyclopropyl(methyl)sulfamoyl]-1-N,3,3-trimethyl-2-N-propan-2-ylbutane-1,2-diamine

(2S)-1-N-[cyclopropyl(methyl)sulfamoyl]-1-N,3,3-trimethyl-2-N-propan-2-ylbutane-1,2-diamine (PubChem CID 58821546) has the molecular formula C14H31N3O2S and a molecular weight of 305.49 g/mol. Its IUPAC name is (2S)-1-N-[cyclopropyl(methyl)sulfamoyl]-1-N,3,3-trimethyl-2-N-propan-2-ylbutane-1,2-diamine.

Molecular Properties

Compound Name(2S)-1-N-[cyclopropyl(methyl)sulfamoyl]-1-N,3,3-trimethyl-2-N-propan-2-ylbutane-1,2-diamine
PubChem CID58821546
Molecular FormulaC14H31N3O2S
Molecular Weight305.49 g/mol
Exact Mass305.21
IUPAC Name(2S)-1-N-[cyclopropyl(methyl)sulfamoyl]-1-N,3,3-trimethyl-2-N-propan-2-ylbutane-1,2-diamine
SMILESCC(C)N[C@H](CN(C)S(=O)(=O)N(C)C1CC1)C(C)(C)C
InChIInChI=1S/C14H31N3O2S/c1-11(2)15-13(14(3,4)5)10-16(6)20(18,19)17(7)12-8-9-12/h11-13,15H,8-10H2,1-7H3/t13-/m1/s1
InChIKeyZNGQISOSHXQFDJ-CYBMUJFWSA-N
XLogP1.67
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.49
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-N-[cyclopropyl(methyl)sulfamoyl]-1-N,3,3-trimethyl-2-N-propan-2-ylbutane-1,2-diamine?
The IUPAC name of (2S)-1-N-[cyclopropyl(methyl)sulfamoyl]-1-N,3,3-trimethyl-2-N-propan-2-ylbutane-1,2-diamine (CID 58821546) is (2S)-1-N-[cyclopropyl(methyl)sulfamoyl]-1-N,3,3-trimethyl-2-N-propan-2-ylbutane-1,2-diamine.
What is the SMILES notation for (2S)-1-N-[cyclopropyl(methyl)sulfamoyl]-1-N,3,3-trimethyl-2-N-propan-2-ylbutane-1,2-diamine?
The canonical SMILES for (2S)-1-N-[cyclopropyl(methyl)sulfamoyl]-1-N,3,3-trimethyl-2-N-propan-2-ylbutane-1,2-diamine is CC(C)N[C@H](CN(C)S(=O)(=O)N(C)C1CC1)C(C)(C)C.
What is the InChIKey of (2S)-1-N-[cyclopropyl(methyl)sulfamoyl]-1-N,3,3-trimethyl-2-N-propan-2-ylbutane-1,2-diamine?
The InChIKey is ZNGQISOSHXQFDJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H31N3O2S/c1-11(2)15-13(14(3,4)5)10-16(6)20(18,19)17(7)12-8-9-12/h11-13,15H,8-10H2,1-7H3/t13-/m1/s1.
What are the key properties of (2S)-1-N-[cyclopropyl(methyl)sulfamoyl]-1-N,3,3-trimethyl-2-N-propan-2-ylbutane-1,2-diamine?
(2S)-1-N-[cyclopropyl(methyl)sulfamoyl]-1-N,3,3-trimethyl-2-N-propan-2-ylbutane-1,2-diamine has a molecular weight of 305.49 g/mol, XLogP of 1.67, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-N-[cyclopropyl(methyl)sulfamoyl]-1-N,3,3-trimethyl-2-N-propan-2-ylbutane-1,2-diamine is sourced from PubChem (CID 58821546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).