N-[(3S)-6,6-dimethyl-5-oxo-1-phenylheptan-3-yl]-4-methylbenzenesulfonamide

C22H29NO3S — CID 16758581

IUPACN-[(3S)-6,6-dimethyl-5-oxo-1-phenylheptan-3-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@@H](CCc2ccccc2)CC(=O)C(C)(C)C)cc1
InChIInChI=1S/C22H29NO3S/c1-17-10-14-20(15-11-17)27(25,26)23-19(16-21(24)22(2,3)4)13-12-18-8-6-5-7-9-18/h5-11,14-15,19,23H,12-13,16H2,1-4H3/t19-/m0/s1
InChIKeyKRRAOBCOGQCLCS-IBGZPJMESA-N
MW387.55 g/mol
LogP4.28
Rot. Bonds8

About N-[(3S)-6,6-dimethyl-5-oxo-1-phenylheptan-3-yl]-4-methylbenzenesulfonamide

N-[(3S)-6,6-dimethyl-5-oxo-1-phenylheptan-3-yl]-4-methylbenzenesulfonamide (PubChem CID 16758581) has the molecular formula C22H29NO3S and a molecular weight of 387.55 g/mol. Its IUPAC name is N-[(3S)-6,6-dimethyl-5-oxo-1-phenylheptan-3-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(3S)-6,6-dimethyl-5-oxo-1-phenylheptan-3-yl]-4-methylbenzenesulfonamide
PubChem CID16758581
Molecular FormulaC22H29NO3S
Molecular Weight387.55 g/mol
Exact Mass387.19
IUPAC NameN-[(3S)-6,6-dimethyl-5-oxo-1-phenylheptan-3-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@@H](CCc2ccccc2)CC(=O)C(C)(C)C)cc1
InChIInChI=1S/C22H29NO3S/c1-17-10-14-20(15-11-17)27(25,26)23-19(16-21(24)22(2,3)4)13-12-18-8-6-5-7-9-18/h5-11,14-15,19,23H,12-13,16H2,1-4H3/t19-/m0/s1
InChIKeyKRRAOBCOGQCLCS-IBGZPJMESA-N
XLogP4.28
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.55
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-6,6-dimethyl-5-oxo-1-phenylheptan-3-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(3S)-6,6-dimethyl-5-oxo-1-phenylheptan-3-yl]-4-methylbenzenesulfonamide (CID 16758581) is N-[(3S)-6,6-dimethyl-5-oxo-1-phenylheptan-3-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(3S)-6,6-dimethyl-5-oxo-1-phenylheptan-3-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(3S)-6,6-dimethyl-5-oxo-1-phenylheptan-3-yl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N[C@@H](CCc2ccccc2)CC(=O)C(C)(C)C)cc1.
What is the InChIKey of N-[(3S)-6,6-dimethyl-5-oxo-1-phenylheptan-3-yl]-4-methylbenzenesulfonamide?
The InChIKey is KRRAOBCOGQCLCS-IBGZPJMESA-N. The full InChI is InChI=1S/C22H29NO3S/c1-17-10-14-20(15-11-17)27(25,26)23-19(16-21(24)22(2,3)4)13-12-18-8-6-5-7-9-18/h5-11,14-15,19,23H,12-13,16H2,1-4H3/t19-/m0/s1.
What are the key properties of N-[(3S)-6,6-dimethyl-5-oxo-1-phenylheptan-3-yl]-4-methylbenzenesulfonamide?
N-[(3S)-6,6-dimethyl-5-oxo-1-phenylheptan-3-yl]-4-methylbenzenesulfonamide has a molecular weight of 387.55 g/mol, XLogP of 4.28, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-6,6-dimethyl-5-oxo-1-phenylheptan-3-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 16758581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).