N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-N-(cyclopropylmethyl)benzenesulfonamide

C31H35NO5S — CID 54685793

IUPACN-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-N-(cyclopropylmethyl)benzenesulfonamide
SMILESO=c1oc2c(c(O)c1C(c1cccc(N(CC3CC3)S(=O)(=O)c3ccccc3)c1)C1CC1)CCCCCC2
InChIInChI=1S/C31H35NO5S/c33-30-26-13-6-1-2-7-14-27(26)37-31(34)29(30)28(22-17-18-22)23-9-8-10-24(19-23)32(20-21-15-16-21)38(35,36)25-11-4-3-5-12-25/h3-5,8-12,19,21-22,28,33H,1-2,6-7,13-18,20H2
InChIKeyBEHHSTDHPRGBBC-UHFFFAOYSA-N
MW533.69 g/mol
LogP6.15
Rot. Bonds8

About N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-N-(cyclopropylmethyl)benzenesulfonamide

N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-N-(cyclopropylmethyl)benzenesulfonamide (PubChem CID 54685793) has the molecular formula C31H35NO5S and a molecular weight of 533.69 g/mol. Its IUPAC name is N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-N-(cyclopropylmethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-N-(cyclopropylmethyl)benzenesulfonamide
PubChem CID54685793
Molecular FormulaC31H35NO5S
Molecular Weight533.69 g/mol
Exact Mass533.22
IUPAC NameN-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-N-(cyclopropylmethyl)benzenesulfonamide
SMILESO=c1oc2c(c(O)c1C(c1cccc(N(CC3CC3)S(=O)(=O)c3ccccc3)c1)C1CC1)CCCCCC2
InChIInChI=1S/C31H35NO5S/c33-30-26-13-6-1-2-7-14-27(26)37-31(34)29(30)28(22-17-18-22)23-9-8-10-24(19-23)32(20-21-15-16-21)38(35,36)25-11-4-3-5-12-25/h3-5,8-12,19,21-22,28,33H,1-2,6-7,13-18,20H2
InChIKeyBEHHSTDHPRGBBC-UHFFFAOYSA-N
XLogP6.15
TPSA87.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.69
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-N-(cyclopropylmethyl)benzenesulfonamide?
The IUPAC name of N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-N-(cyclopropylmethyl)benzenesulfonamide (CID 54685793) is N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-N-(cyclopropylmethyl)benzenesulfonamide.
What is the SMILES notation for N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-N-(cyclopropylmethyl)benzenesulfonamide?
The canonical SMILES for N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-N-(cyclopropylmethyl)benzenesulfonamide is O=c1oc2c(c(O)c1C(c1cccc(N(CC3CC3)S(=O)(=O)c3ccccc3)c1)C1CC1)CCCCCC2.
What is the InChIKey of N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-N-(cyclopropylmethyl)benzenesulfonamide?
The InChIKey is BEHHSTDHPRGBBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35NO5S/c33-30-26-13-6-1-2-7-14-27(26)37-31(34)29(30)28(22-17-18-22)23-9-8-10-24(19-23)32(20-21-15-16-21)38(35,36)25-11-4-3-5-12-25/h3-5,8-12,19,21-22,28,33H,1-2,6-7,13-18,20H2.
What are the key properties of N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-N-(cyclopropylmethyl)benzenesulfonamide?
N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-N-(cyclopropylmethyl)benzenesulfonamide has a molecular weight of 533.69 g/mol, XLogP of 6.15, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-N-(cyclopropylmethyl)benzenesulfonamide is sourced from PubChem (CID 54685793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).