N-[(2S)-3,3-dimethyl-2-(propan-2-ylamino)butyl]-N-methylazetidine-1-sulfonamide

C13H29N3O2S — CID 58821413

IUPACN-[(2S)-3,3-dimethyl-2-(propan-2-ylamino)butyl]-N-methylazetidine-1-sulfonamide
SMILESCC(C)N[C@H](CN(C)S(=O)(=O)N1CCC1)C(C)(C)C
InChIInChI=1S/C13H29N3O2S/c1-11(2)14-12(13(3,4)5)10-15(6)19(17,18)16-8-7-9-16/h11-12,14H,7-10H2,1-6H3/t12-/m1/s1
InChIKeyDVIWCCCCTPTWKE-GFCCVEGCSA-N
MW291.46 g/mol
LogP1.28
Rot. Bonds6

About N-[(2S)-3,3-dimethyl-2-(propan-2-ylamino)butyl]-N-methylazetidine-1-sulfonamide

N-[(2S)-3,3-dimethyl-2-(propan-2-ylamino)butyl]-N-methylazetidine-1-sulfonamide (PubChem CID 58821413) has the molecular formula C13H29N3O2S and a molecular weight of 291.46 g/mol. Its IUPAC name is N-[(2S)-3,3-dimethyl-2-(propan-2-ylamino)butyl]-N-methylazetidine-1-sulfonamide.

Molecular Properties

Compound NameN-[(2S)-3,3-dimethyl-2-(propan-2-ylamino)butyl]-N-methylazetidine-1-sulfonamide
PubChem CID58821413
Molecular FormulaC13H29N3O2S
Molecular Weight291.46 g/mol
Exact Mass291.20
IUPAC NameN-[(2S)-3,3-dimethyl-2-(propan-2-ylamino)butyl]-N-methylazetidine-1-sulfonamide
SMILESCC(C)N[C@H](CN(C)S(=O)(=O)N1CCC1)C(C)(C)C
InChIInChI=1S/C13H29N3O2S/c1-11(2)14-12(13(3,4)5)10-15(6)19(17,18)16-8-7-9-16/h11-12,14H,7-10H2,1-6H3/t12-/m1/s1
InChIKeyDVIWCCCCTPTWKE-GFCCVEGCSA-N
XLogP1.28
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.46
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3,3-dimethyl-2-(propan-2-ylamino)butyl]-N-methylazetidine-1-sulfonamide?
The IUPAC name of N-[(2S)-3,3-dimethyl-2-(propan-2-ylamino)butyl]-N-methylazetidine-1-sulfonamide (CID 58821413) is N-[(2S)-3,3-dimethyl-2-(propan-2-ylamino)butyl]-N-methylazetidine-1-sulfonamide.
What is the SMILES notation for N-[(2S)-3,3-dimethyl-2-(propan-2-ylamino)butyl]-N-methylazetidine-1-sulfonamide?
The canonical SMILES for N-[(2S)-3,3-dimethyl-2-(propan-2-ylamino)butyl]-N-methylazetidine-1-sulfonamide is CC(C)N[C@H](CN(C)S(=O)(=O)N1CCC1)C(C)(C)C.
What is the InChIKey of N-[(2S)-3,3-dimethyl-2-(propan-2-ylamino)butyl]-N-methylazetidine-1-sulfonamide?
The InChIKey is DVIWCCCCTPTWKE-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H29N3O2S/c1-11(2)14-12(13(3,4)5)10-15(6)19(17,18)16-8-7-9-16/h11-12,14H,7-10H2,1-6H3/t12-/m1/s1.
What are the key properties of N-[(2S)-3,3-dimethyl-2-(propan-2-ylamino)butyl]-N-methylazetidine-1-sulfonamide?
N-[(2S)-3,3-dimethyl-2-(propan-2-ylamino)butyl]-N-methylazetidine-1-sulfonamide has a molecular weight of 291.46 g/mol, XLogP of 1.28, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3,3-dimethyl-2-(propan-2-ylamino)butyl]-N-methylazetidine-1-sulfonamide is sourced from PubChem (CID 58821413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).