4-[(1S)-1-[[1-[(1S)-1-hydroxy-2-methylpropyl]cyclopropyl]methylamino]ethyl]benzenesulfonamide

C16H26N2O3S — CID 97336517

IUPAC4-[(1S)-1-[[1-[(1S)-1-hydroxy-2-methylpropyl]cyclopropyl]methylamino]ethyl]benzenesulfonamide
SMILESCC(C)[C@H](O)C1(CN[C@@H](C)c2ccc(S(N)(=O)=O)cc2)CC1
InChIInChI=1S/C16H26N2O3S/c1-11(2)15(19)16(8-9-16)10-18-12(3)13-4-6-14(7-5-13)22(17,20)21/h4-7,11-12,15,18-19H,8-10H2,1-3H3,(H2,17,20,21)/t12-,15-/m0/s1
InChIKeyJNVFBVQKGYTOAH-WFASDCNBSA-N
MW326.46 g/mol
LogP1.78
Rot. Bonds7

About 4-[(1S)-1-[[1-[(1S)-1-hydroxy-2-methylpropyl]cyclopropyl]methylamino]ethyl]benzenesulfonamide

4-[(1S)-1-[[1-[(1S)-1-hydroxy-2-methylpropyl]cyclopropyl]methylamino]ethyl]benzenesulfonamide (PubChem CID 97336517) has the molecular formula C16H26N2O3S and a molecular weight of 326.46 g/mol. Its IUPAC name is 4-[(1S)-1-[[1-[(1S)-1-hydroxy-2-methylpropyl]cyclopropyl]methylamino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[(1S)-1-[[1-[(1S)-1-hydroxy-2-methylpropyl]cyclopropyl]methylamino]ethyl]benzenesulfonamide
PubChem CID97336517
Molecular FormulaC16H26N2O3S
Molecular Weight326.46 g/mol
Exact Mass326.17
IUPAC Name4-[(1S)-1-[[1-[(1S)-1-hydroxy-2-methylpropyl]cyclopropyl]methylamino]ethyl]benzenesulfonamide
SMILESCC(C)[C@H](O)C1(CN[C@@H](C)c2ccc(S(N)(=O)=O)cc2)CC1
InChIInChI=1S/C16H26N2O3S/c1-11(2)15(19)16(8-9-16)10-18-12(3)13-4-6-14(7-5-13)22(17,20)21/h4-7,11-12,15,18-19H,8-10H2,1-3H3,(H2,17,20,21)/t12-,15-/m0/s1
InChIKeyJNVFBVQKGYTOAH-WFASDCNBSA-N
XLogP1.78
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.46
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-[(1S)-1-[[1-[(1S)-1-hydroxy-2-methylpropyl]cyclopropyl]methylamino]ethyl]benzenesulfonamide with MolForge

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Related Compounds

4-[1-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]ethyl]benzenesulfonamide
CID 107270686
4-[(1S)-1-[[1-(2-fluorophenyl)cyclopropyl]methylamino]ethyl]benzenesulfonamide
CID 97113645
N-propan-2-yl-2-[1-(4-sulfamoylphenyl)ethylamino]acetamide
CID 43218255
methyl 2-[1-(4-sulfamoylphenyl)ethylamino]acetate
CID 43228683
4-[1-(3-aminopropylamino)ethyl]benzenesulfonamide
CID 60890115
1-(aminomethyl)-N-[1-(4-sulfamoylphenyl)ethyl]cyclopropane-1-carboxamide
CID 115452372
4-[1-[2-(tert-butylamino)ethylamino]ethyl]benzenesulfonamide
CID 107444925
4-[1-(2-methoxyethylamino)ethyl]benzenesulfonamide
CID 43426324
4-[1-[2-(dimethylamino)ethylamino]ethyl]benzenesulfonamide
CID 43754787
N-tert-butyl-2-[1-(4-sulfamoylphenyl)ethylamino]acetamide
CID 115356169
4-[1-(sulfamoylamino)ethyl]benzenesulfonamide
CID 112684101
4-[1-(2-methylsulfinylethylamino)ethyl]benzenesulfonamide
CID 115898464

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[1-[(1S)-1-hydroxy-2-methylpropyl]cyclopropyl]methylamino]ethyl]benzenesulfonamide?
The IUPAC name of 4-[(1S)-1-[[1-[(1S)-1-hydroxy-2-methylpropyl]cyclopropyl]methylamino]ethyl]benzenesulfonamide (CID 97336517) is 4-[(1S)-1-[[1-[(1S)-1-hydroxy-2-methylpropyl]cyclopropyl]methylamino]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-[(1S)-1-[[1-[(1S)-1-hydroxy-2-methylpropyl]cyclopropyl]methylamino]ethyl]benzenesulfonamide?
The canonical SMILES for 4-[(1S)-1-[[1-[(1S)-1-hydroxy-2-methylpropyl]cyclopropyl]methylamino]ethyl]benzenesulfonamide is CC(C)[C@H](O)C1(CN[C@@H](C)c2ccc(S(N)(=O)=O)cc2)CC1.
What is the InChIKey of 4-[(1S)-1-[[1-[(1S)-1-hydroxy-2-methylpropyl]cyclopropyl]methylamino]ethyl]benzenesulfonamide?
The InChIKey is JNVFBVQKGYTOAH-WFASDCNBSA-N. The full InChI is InChI=1S/C16H26N2O3S/c1-11(2)15(19)16(8-9-16)10-18-12(3)13-4-6-14(7-5-13)22(17,20)21/h4-7,11-12,15,18-19H,8-10H2,1-3H3,(H2,17,20,21)/t12-,15-/m0/s1.
What are the key properties of 4-[(1S)-1-[[1-[(1S)-1-hydroxy-2-methylpropyl]cyclopropyl]methylamino]ethyl]benzenesulfonamide?
4-[(1S)-1-[[1-[(1S)-1-hydroxy-2-methylpropyl]cyclopropyl]methylamino]ethyl]benzenesulfonamide has a molecular weight of 326.46 g/mol, XLogP of 1.78, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[[1-[(1S)-1-hydroxy-2-methylpropyl]cyclopropyl]methylamino]ethyl]benzenesulfonamide is sourced from PubChem (CID 97336517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).