4-chloro-N-[(1S)-1-[4-[2-oxo-2-(1-phenylcyclopropyl)ethyl]phenyl]ethyl]-N-(pyridin-2-ylmethyl)benzenesulfonamide

C31H29ClN2O3S — CID 58128988

IUPAC4-chloro-N-[(1S)-1-[4-[2-oxo-2-(1-phenylcyclopropyl)ethyl]phenyl]ethyl]-N-(pyridin-2-ylmethyl)benzenesulfonamide
SMILESC[C@@H](c1ccc(CC(=O)C2(c3ccccc3)CC2)cc1)N(Cc1ccccn1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C31H29ClN2O3S/c1-23(34(22-28-9-5-6-20-33-28)38(36,37)29-16-14-27(32)15-17-29)25-12-10-24(11-13-25)21-30(35)31(18-19-31)26-7-3-2-4-8-26/h2-17,20,23H,18-19,21-22H2,1H3/t23-/m0/s1
InChIKeyNHHPLASXXFSCNZ-QHCPKHFHSA-N
MW545.10 g/mol
LogP6.53
Rot. Bonds10

About 4-chloro-N-[(1S)-1-[4-[2-oxo-2-(1-phenylcyclopropyl)ethyl]phenyl]ethyl]-N-(pyridin-2-ylmethyl)benzenesulfonamide

4-chloro-N-[(1S)-1-[4-[2-oxo-2-(1-phenylcyclopropyl)ethyl]phenyl]ethyl]-N-(pyridin-2-ylmethyl)benzenesulfonamide (PubChem CID 58128988) has the molecular formula C31H29ClN2O3S and a molecular weight of 545.10 g/mol. Its IUPAC name is 4-chloro-N-[(1S)-1-[4-[2-oxo-2-(1-phenylcyclopropyl)ethyl]phenyl]ethyl]-N-(pyridin-2-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[(1S)-1-[4-[2-oxo-2-(1-phenylcyclopropyl)ethyl]phenyl]ethyl]-N-(pyridin-2-ylmethyl)benzenesulfonamide
PubChem CID58128988
Molecular FormulaC31H29ClN2O3S
Molecular Weight545.10 g/mol
Exact Mass544.16
IUPAC Name4-chloro-N-[(1S)-1-[4-[2-oxo-2-(1-phenylcyclopropyl)ethyl]phenyl]ethyl]-N-(pyridin-2-ylmethyl)benzenesulfonamide
SMILESC[C@@H](c1ccc(CC(=O)C2(c3ccccc3)CC2)cc1)N(Cc1ccccn1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C31H29ClN2O3S/c1-23(34(22-28-9-5-6-20-33-28)38(36,37)29-16-14-27(32)15-17-29)25-12-10-24(11-13-25)21-30(35)31(18-19-31)26-7-3-2-4-8-26/h2-17,20,23H,18-19,21-22H2,1H3/t23-/m0/s1
InChIKeyNHHPLASXXFSCNZ-QHCPKHFHSA-N
XLogP6.53
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.10
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(1S)-1-[4-[2-oxo-2-(1-phenylcyclopropyl)ethyl]phenyl]ethyl]-N-(pyridin-2-ylmethyl)benzenesulfonamide?
The IUPAC name of 4-chloro-N-[(1S)-1-[4-[2-oxo-2-(1-phenylcyclopropyl)ethyl]phenyl]ethyl]-N-(pyridin-2-ylmethyl)benzenesulfonamide (CID 58128988) is 4-chloro-N-[(1S)-1-[4-[2-oxo-2-(1-phenylcyclopropyl)ethyl]phenyl]ethyl]-N-(pyridin-2-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[(1S)-1-[4-[2-oxo-2-(1-phenylcyclopropyl)ethyl]phenyl]ethyl]-N-(pyridin-2-ylmethyl)benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[(1S)-1-[4-[2-oxo-2-(1-phenylcyclopropyl)ethyl]phenyl]ethyl]-N-(pyridin-2-ylmethyl)benzenesulfonamide is C[C@@H](c1ccc(CC(=O)C2(c3ccccc3)CC2)cc1)N(Cc1ccccn1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[(1S)-1-[4-[2-oxo-2-(1-phenylcyclopropyl)ethyl]phenyl]ethyl]-N-(pyridin-2-ylmethyl)benzenesulfonamide?
The InChIKey is NHHPLASXXFSCNZ-QHCPKHFHSA-N. The full InChI is InChI=1S/C31H29ClN2O3S/c1-23(34(22-28-9-5-6-20-33-28)38(36,37)29-16-14-27(32)15-17-29)25-12-10-24(11-13-25)21-30(35)31(18-19-31)26-7-3-2-4-8-26/h2-17,20,23H,18-19,21-22H2,1H3/t23-/m0/s1.
What are the key properties of 4-chloro-N-[(1S)-1-[4-[2-oxo-2-(1-phenylcyclopropyl)ethyl]phenyl]ethyl]-N-(pyridin-2-ylmethyl)benzenesulfonamide?
4-chloro-N-[(1S)-1-[4-[2-oxo-2-(1-phenylcyclopropyl)ethyl]phenyl]ethyl]-N-(pyridin-2-ylmethyl)benzenesulfonamide has a molecular weight of 545.10 g/mol, XLogP of 6.53, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(1S)-1-[4-[2-oxo-2-(1-phenylcyclopropyl)ethyl]phenyl]ethyl]-N-(pyridin-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 58128988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).