3-[2-[3-[2-[3-(benzenesulfonamido)phenyl]cyclopropyl]-3-hydroxypropoxy]phenyl]propanoic acid;propane

C30H37NO6S — CID 146319095

IUPAC3-[2-[3-[2-[3-(benzenesulfonamido)phenyl]cyclopropyl]-3-hydroxypropoxy]phenyl]propanoic acid;propane
SMILESCCC.O=C(O)CCc1ccccc1OCCC(O)C1CC1c1cccc(NS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C27H29NO6S.C3H8/c29-25(15-16-34-26-12-5-4-7-19(26)13-14-27(30)31)24-18-23(24)20-8-6-9-21(17-20)28-35(32,33)22-10-2-1-3-11-22;1-3-2/h1-12,17,23-25,28-29H,13-16,18H2,(H,30,31);3H2,1-2H3
InChIKeyYVRXLZRIAOIHGP-UHFFFAOYSA-N
MW539.69 g/mol
LogP5.85
Rot. Bonds12

About 3-[2-[3-[2-[3-(benzenesulfonamido)phenyl]cyclopropyl]-3-hydroxypropoxy]phenyl]propanoic acid;propane

3-[2-[3-[2-[3-(benzenesulfonamido)phenyl]cyclopropyl]-3-hydroxypropoxy]phenyl]propanoic acid;propane (PubChem CID 146319095) has the molecular formula C30H37NO6S and a molecular weight of 539.69 g/mol. Its IUPAC name is 3-[2-[3-[2-[3-(benzenesulfonamido)phenyl]cyclopropyl]-3-hydroxypropoxy]phenyl]propanoic acid;propane.

Molecular Properties

Compound Name3-[2-[3-[2-[3-(benzenesulfonamido)phenyl]cyclopropyl]-3-hydroxypropoxy]phenyl]propanoic acid;propane
PubChem CID146319095
Molecular FormulaC30H37NO6S
Molecular Weight539.69 g/mol
Exact Mass539.23
IUPAC Name3-[2-[3-[2-[3-(benzenesulfonamido)phenyl]cyclopropyl]-3-hydroxypropoxy]phenyl]propanoic acid;propane
SMILESCCC.O=C(O)CCc1ccccc1OCCC(O)C1CC1c1cccc(NS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C27H29NO6S.C3H8/c29-25(15-16-34-26-12-5-4-7-19(26)13-14-27(30)31)24-18-23(24)20-8-6-9-21(17-20)28-35(32,33)22-10-2-1-3-11-22;1-3-2/h1-12,17,23-25,28-29H,13-16,18H2,(H,30,31);3H2,1-2H3
InChIKeyYVRXLZRIAOIHGP-UHFFFAOYSA-N
XLogP5.85
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.69
LogP ≤ 55.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-[(E)-4-[3-(benzenesulfonamido)phenyl]-2-hydroxybut-3-enoxy]phenyl]propanoic acid
CID 146319030
methyl 3-[2-[(E,3R)-5-[3-(benzenesulfonamido)phenyl]-3-hydroxypent-4-enoxy]phenyl]propanoate
CID 153399412
3-[2-[(3S)-5-[3-(cyclopentylsulfonylamino)phenyl]-3-hydroxypentoxy]phenyl]propanoic acid
CID 146319060
propan-2-yl 3-[2-[(Z)-5-[3-(benzenesulfonamido)phenyl]pent-4-enoxy]phenyl]propanoate
CID 146319063
3-[2-[2-[4-[(2-methoxycarbonylphenyl)sulfonylamino]phenoxy]ethoxy]phenyl]propanoic acid;3-[2-[2-[4-[(3-methylphenyl)sulfonylamino]phenoxy]ethoxy]phenyl]propanoic acid
CID 87540741
2-(2-methylphenoxy)ethyl 3-(benzenesulfonamido)benzoate
CID 16565149
3-[2-[(E)-5-[3-(benzenesulfonamido)-4-methylsulfonylphenyl]pent-4-enoxy]phenyl]propanoic acid
CID 146319173
N-[3-[(3S)-3-hydroxy-5-phenoxypentyl]phenyl]benzenesulfonamide
CID 175359249
3-[2-[5-[4-(benzenesulfonamido)cyclohexyl]pentoxy]phenyl]propanoic acid
CID 153399395
3-[2-[2-(2-methylphenoxy)ethoxy]phenyl]propanoic acid
CID 22683637
3-[2-[2-[4-[(2-fluorophenyl)sulfonylamino]phenoxy]ethoxy]phenyl]propanoic acid
CID 68690108
N-(benzenesulfonyl)-3-(2-ethoxyphenyl)propanamide
CID 87011276

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[2-[3-(benzenesulfonamido)phenyl]cyclopropyl]-3-hydroxypropoxy]phenyl]propanoic acid;propane?
The IUPAC name of 3-[2-[3-[2-[3-(benzenesulfonamido)phenyl]cyclopropyl]-3-hydroxypropoxy]phenyl]propanoic acid;propane (CID 146319095) is 3-[2-[3-[2-[3-(benzenesulfonamido)phenyl]cyclopropyl]-3-hydroxypropoxy]phenyl]propanoic acid;propane.
What is the SMILES notation for 3-[2-[3-[2-[3-(benzenesulfonamido)phenyl]cyclopropyl]-3-hydroxypropoxy]phenyl]propanoic acid;propane?
The canonical SMILES for 3-[2-[3-[2-[3-(benzenesulfonamido)phenyl]cyclopropyl]-3-hydroxypropoxy]phenyl]propanoic acid;propane is CCC.O=C(O)CCc1ccccc1OCCC(O)C1CC1c1cccc(NS(=O)(=O)c2ccccc2)c1.
What is the InChIKey of 3-[2-[3-[2-[3-(benzenesulfonamido)phenyl]cyclopropyl]-3-hydroxypropoxy]phenyl]propanoic acid;propane?
The InChIKey is YVRXLZRIAOIHGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO6S.C3H8/c29-25(15-16-34-26-12-5-4-7-19(26)13-14-27(30)31)24-18-23(24)20-8-6-9-21(17-20)28-35(32,33)22-10-2-1-3-11-22;1-3-2/h1-12,17,23-25,28-29H,13-16,18H2,(H,30,31);3H2,1-2H3.
What are the key properties of 3-[2-[3-[2-[3-(benzenesulfonamido)phenyl]cyclopropyl]-3-hydroxypropoxy]phenyl]propanoic acid;propane?
3-[2-[3-[2-[3-(benzenesulfonamido)phenyl]cyclopropyl]-3-hydroxypropoxy]phenyl]propanoic acid;propane has a molecular weight of 539.69 g/mol, XLogP of 5.85, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-[2-[3-(benzenesulfonamido)phenyl]cyclopropyl]-3-hydroxypropoxy]phenyl]propanoic acid;propane is sourced from PubChem (CID 146319095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).