N-(oxan-4-yl)-4-(propan-2-ylamino)butane-1-sulfonamide

C12H26N2O3S — CID 114135293

IUPACN-(oxan-4-yl)-4-(propan-2-ylamino)butane-1-sulfonamide
SMILESCC(C)NCCCCS(=O)(=O)NC1CCOCC1
InChIInChI=1S/C12H26N2O3S/c1-11(2)13-7-3-4-10-18(15,16)14-12-5-8-17-9-6-12/h11-14H,3-10H2,1-2H3
InChIKeyPCOMIPJKJWGUOV-UHFFFAOYSA-N
MW278.42 g/mol
LogP0.86
Rot. Bonds8

About N-(oxan-4-yl)-4-(propan-2-ylamino)butane-1-sulfonamide

N-(oxan-4-yl)-4-(propan-2-ylamino)butane-1-sulfonamide (PubChem CID 114135293) has the molecular formula C12H26N2O3S and a molecular weight of 278.42 g/mol. Its IUPAC name is N-(oxan-4-yl)-4-(propan-2-ylamino)butane-1-sulfonamide.

Molecular Properties

Compound NameN-(oxan-4-yl)-4-(propan-2-ylamino)butane-1-sulfonamide
PubChem CID114135293
Molecular FormulaC12H26N2O3S
Molecular Weight278.42 g/mol
Exact Mass278.17
IUPAC NameN-(oxan-4-yl)-4-(propan-2-ylamino)butane-1-sulfonamide
SMILESCC(C)NCCCCS(=O)(=O)NC1CCOCC1
InChIInChI=1S/C12H26N2O3S/c1-11(2)13-7-3-4-10-18(15,16)14-12-5-8-17-9-6-12/h11-14H,3-10H2,1-2H3
InChIKeyPCOMIPJKJWGUOV-UHFFFAOYSA-N
XLogP0.86
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(oxan-3-yl)-4-(propan-2-ylamino)butane-1-sulfonamide
CID 106065217
N-(3,3-dimethylcyclopentyl)-4-(propan-2-ylamino)butane-1-sulfonamide
CID 114552097
N-(3-ethylcyclohexyl)-4-(propan-2-ylamino)butane-1-sulfonamide
CID 106068607
N-(2-methyloxolan-3-yl)-3-(propan-2-ylamino)propane-1-sulfonamide
CID 82728846
3-(propan-2-ylamino)-N-(thiolan-3-yl)propane-1-sulfonamide
CID 103063616
N-(1,1-dioxothian-3-yl)-3-(propan-2-ylamino)propane-1-sulfonamide
CID 63923373
N-(4-methylsulfanylcyclohexyl)-2-(propan-2-ylamino)ethanesulfonamide
CID 114123735
N-(2-methylcyclohexyl)-3-(propan-2-ylamino)propane-1-sulfonamide
CID 54973998
4-cyclopentylsulfonyl-N-propan-2-ylbutan-1-amine
CID 106512843
4-amino-N-(oxolan-3-yl)butane-1-sulfonamide
CID 80716902
N-(oxan-3-yl)-4-(propylamino)butane-1-sulfonamide
CID 106065335
4-(oxolan-2-ylmethylsulfonyl)-N-propan-2-ylbutan-1-amine
CID 106513606

Frequently Asked Questions

What is the IUPAC name of N-(oxan-4-yl)-4-(propan-2-ylamino)butane-1-sulfonamide?
The IUPAC name of N-(oxan-4-yl)-4-(propan-2-ylamino)butane-1-sulfonamide (CID 114135293) is N-(oxan-4-yl)-4-(propan-2-ylamino)butane-1-sulfonamide.
What is the SMILES notation for N-(oxan-4-yl)-4-(propan-2-ylamino)butane-1-sulfonamide?
The canonical SMILES for N-(oxan-4-yl)-4-(propan-2-ylamino)butane-1-sulfonamide is CC(C)NCCCCS(=O)(=O)NC1CCOCC1.
What is the InChIKey of N-(oxan-4-yl)-4-(propan-2-ylamino)butane-1-sulfonamide?
The InChIKey is PCOMIPJKJWGUOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2O3S/c1-11(2)13-7-3-4-10-18(15,16)14-12-5-8-17-9-6-12/h11-14H,3-10H2,1-2H3.
What are the key properties of N-(oxan-4-yl)-4-(propan-2-ylamino)butane-1-sulfonamide?
N-(oxan-4-yl)-4-(propan-2-ylamino)butane-1-sulfonamide has a molecular weight of 278.42 g/mol, XLogP of 0.86, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxan-4-yl)-4-(propan-2-ylamino)butane-1-sulfonamide is sourced from PubChem (CID 114135293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).