(2R,3R)-3-(3,4-dimethoxyphenyl)sulfonyl-N-hydroxy-2-methyl-7-phenylheptanamide

C22H29NO6S — CID 54050276

IUPAC(2R,3R)-3-(3,4-dimethoxyphenyl)sulfonyl-N-hydroxy-2-methyl-7-phenylheptanamide
SMILESCOc1ccc(S(=O)(=O)[C@H](CCCCc2ccccc2)[C@H](C)C(=O)NO)cc1OC
InChIInChI=1S/C22H29NO6S/c1-16(22(24)23-25)21(12-8-7-11-17-9-5-4-6-10-17)30(26,27)18-13-14-19(28-2)20(15-18)29-3/h4-6,9-10,13-16,21,25H,7-8,11-12H2,1-3H3,(H,23,24)/t16-,21+/m0/s1
InChIKeyLSKDZXBLTZYLIP-HRAATJIYSA-N
MW435.54 g/mol
LogP3.40
Rot. Bonds11

About (2R,3R)-3-(3,4-dimethoxyphenyl)sulfonyl-N-hydroxy-2-methyl-7-phenylheptanamide

(2R,3R)-3-(3,4-dimethoxyphenyl)sulfonyl-N-hydroxy-2-methyl-7-phenylheptanamide (PubChem CID 54050276) has the molecular formula C22H29NO6S and a molecular weight of 435.54 g/mol. Its IUPAC name is (2R,3R)-3-(3,4-dimethoxyphenyl)sulfonyl-N-hydroxy-2-methyl-7-phenylheptanamide.

Molecular Properties

Compound Name(2R,3R)-3-(3,4-dimethoxyphenyl)sulfonyl-N-hydroxy-2-methyl-7-phenylheptanamide
PubChem CID54050276
Molecular FormulaC22H29NO6S
Molecular Weight435.54 g/mol
Exact Mass435.17
IUPAC Name(2R,3R)-3-(3,4-dimethoxyphenyl)sulfonyl-N-hydroxy-2-methyl-7-phenylheptanamide
SMILESCOc1ccc(S(=O)(=O)[C@H](CCCCc2ccccc2)[C@H](C)C(=O)NO)cc1OC
InChIInChI=1S/C22H29NO6S/c1-16(22(24)23-25)21(12-8-7-11-17-9-5-4-6-10-17)30(26,27)18-13-14-19(28-2)20(15-18)29-3/h4-6,9-10,13-16,21,25H,7-8,11-12H2,1-3H3,(H,23,24)/t16-,21+/m0/s1
InChIKeyLSKDZXBLTZYLIP-HRAATJIYSA-N
XLogP3.40
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.54
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R,3S)-3-(3,4-dimethoxyphenyl)sulfanyl-N-hydroxy-2-methyl-7-phenylheptanamide
CID 57151533
3-(4-cyclopentyloxy-3-methoxyphenyl)sulfonyl-N-hydroxy-7-phenylheptanamide
CID 23061656
2-[(3,4-dimethoxyphenyl)sulfonyl-[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-N-hydroxy-4-phenylbutanamide
CID 22463244
4-(3,4-dimethoxyphenyl)sulfonyl-N-(4-phenylbutan-2-yl)piperazine-1-carboxamide
CID 46486034
2-bromo-1-methoxy-4-(6-phenylhexan-3-ylsulfonyl)benzene
CID 170744041
2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenyl-N-(2-phenylethyl)propanamide
CID 43870750
N-hydroxy-3-[4-methoxy-3-[(1S,3R)-3-pyridin-3-yloxycyclopentyl]oxyphenyl]sulfonyl-7-phenylheptanamide
CID 87989865
2-bromo-1-methoxy-4-(1-phenylpentan-3-ylsulfonyl)benzene
CID 170743974
amino (2S,3R)-3-(3,4-dimethoxyphenyl)sulfanyl-2-methyl-7-phenylheptanoate
CID 70078170
2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenyl-N-propan-2-ylpropanamide
CID 43870729
(2S)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-N-[(2R)-pentan-2-yl]-3-phenylpropanamide
CID 28538642
3-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-7-phenylheptanoic acid
CID 18790103

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-(3,4-dimethoxyphenyl)sulfonyl-N-hydroxy-2-methyl-7-phenylheptanamide?
The IUPAC name of (2R,3R)-3-(3,4-dimethoxyphenyl)sulfonyl-N-hydroxy-2-methyl-7-phenylheptanamide (CID 54050276) is (2R,3R)-3-(3,4-dimethoxyphenyl)sulfonyl-N-hydroxy-2-methyl-7-phenylheptanamide.
What is the SMILES notation for (2R,3R)-3-(3,4-dimethoxyphenyl)sulfonyl-N-hydroxy-2-methyl-7-phenylheptanamide?
The canonical SMILES for (2R,3R)-3-(3,4-dimethoxyphenyl)sulfonyl-N-hydroxy-2-methyl-7-phenylheptanamide is COc1ccc(S(=O)(=O)[C@H](CCCCc2ccccc2)[C@H](C)C(=O)NO)cc1OC.
What is the InChIKey of (2R,3R)-3-(3,4-dimethoxyphenyl)sulfonyl-N-hydroxy-2-methyl-7-phenylheptanamide?
The InChIKey is LSKDZXBLTZYLIP-HRAATJIYSA-N. The full InChI is InChI=1S/C22H29NO6S/c1-16(22(24)23-25)21(12-8-7-11-17-9-5-4-6-10-17)30(26,27)18-13-14-19(28-2)20(15-18)29-3/h4-6,9-10,13-16,21,25H,7-8,11-12H2,1-3H3,(H,23,24)/t16-,21+/m0/s1.
What are the key properties of (2R,3R)-3-(3,4-dimethoxyphenyl)sulfonyl-N-hydroxy-2-methyl-7-phenylheptanamide?
(2R,3R)-3-(3,4-dimethoxyphenyl)sulfonyl-N-hydroxy-2-methyl-7-phenylheptanamide has a molecular weight of 435.54 g/mol, XLogP of 3.40, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-(3,4-dimethoxyphenyl)sulfonyl-N-hydroxy-2-methyl-7-phenylheptanamide is sourced from PubChem (CID 54050276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).