N-(5-chloro-2-methoxyphenyl)-N-[(2R)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]methanesulfonamide

C22H28ClN3O6S2 — CID 98054106

IUPACN-(5-chloro-2-methoxyphenyl)-N-[(2R)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]methanesulfonamide
SMILESCOc1ccc(Cl)cc1N([C@H](C)C(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1)S(C)(=O)=O
InChIInChI=1S/C22H28ClN3O6S2/c1-16-5-8-19(9-6-16)34(30,31)25-13-11-24(12-14-25)22(27)17(2)26(33(4,28)29)20-15-18(23)7-10-21(20)32-3/h5-10,15,17H,11-14H2,1-4H3/t17-/m1/s1
InChIKeyBMRVJUYMQGTPQX-QGZVFWFLSA-N
MW530.07 g/mol
LogP2.34
Rot. Bonds7

About N-(5-chloro-2-methoxyphenyl)-N-[(2R)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]methanesulfonamide

N-(5-chloro-2-methoxyphenyl)-N-[(2R)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]methanesulfonamide (PubChem CID 98054106) has the molecular formula C22H28ClN3O6S2 and a molecular weight of 530.07 g/mol. Its IUPAC name is N-(5-chloro-2-methoxyphenyl)-N-[(2R)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]methanesulfonamide.

Molecular Properties

Compound NameN-(5-chloro-2-methoxyphenyl)-N-[(2R)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]methanesulfonamide
PubChem CID98054106
Molecular FormulaC22H28ClN3O6S2
Molecular Weight530.07 g/mol
Exact Mass529.11
IUPAC NameN-(5-chloro-2-methoxyphenyl)-N-[(2R)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]methanesulfonamide
SMILESCOc1ccc(Cl)cc1N([C@H](C)C(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1)S(C)(=O)=O
InChIInChI=1S/C22H28ClN3O6S2/c1-16-5-8-19(9-6-16)34(30,31)25-13-11-24(12-14-25)22(27)17(2)26(33(4,28)29)20-15-18(23)7-10-21(20)32-3/h5-10,15,17H,11-14H2,1-4H3/t17-/m1/s1
InChIKeyBMRVJUYMQGTPQX-QGZVFWFLSA-N
XLogP2.34
TPSA104.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.07
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(2S)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)propanoyl]piperidine-4-carboxamide
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N-(2-methoxy-5-methylphenyl)-N-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]methanesulfonamide
CID 95119201
N-(5-chloro-2-methoxyphenyl)-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]methanesulfonamide
CID 8991549
N-[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]-N-(2-methoxy-5-methylphenyl)methanesulfonamide
CID 132673624
1-[(2R)-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)propanoyl]piperidine-4-carboxamide
CID 95186261
(2S)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)propanamide
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(2R)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-(2,5-dimethylphenyl)propanamide
CID 124561113
(3-chloro-4-methoxyphenyl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 100688213
(2R)-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)-N-[2-(4-pyrrolidin-1-ylsulfonylphenoxy)ethyl]propanamide
CID 125071297
2-(2-methoxy-5-methyl-N-methylsulfonylanilino)-N-[2-(4-pyrrolidin-1-ylsulfonylphenoxy)ethyl]propanamide
CID 133240716
2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-cyclopropylpropanamide
CID 6464021

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methoxyphenyl)-N-[(2R)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]methanesulfonamide?
The IUPAC name of N-(5-chloro-2-methoxyphenyl)-N-[(2R)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]methanesulfonamide (CID 98054106) is N-(5-chloro-2-methoxyphenyl)-N-[(2R)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]methanesulfonamide.
What is the SMILES notation for N-(5-chloro-2-methoxyphenyl)-N-[(2R)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]methanesulfonamide?
The canonical SMILES for N-(5-chloro-2-methoxyphenyl)-N-[(2R)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]methanesulfonamide is COc1ccc(Cl)cc1N([C@H](C)C(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1)S(C)(=O)=O.
What is the InChIKey of N-(5-chloro-2-methoxyphenyl)-N-[(2R)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]methanesulfonamide?
The InChIKey is BMRVJUYMQGTPQX-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H28ClN3O6S2/c1-16-5-8-19(9-6-16)34(30,31)25-13-11-24(12-14-25)22(27)17(2)26(33(4,28)29)20-15-18(23)7-10-21(20)32-3/h5-10,15,17H,11-14H2,1-4H3/t17-/m1/s1.
What are the key properties of N-(5-chloro-2-methoxyphenyl)-N-[(2R)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]methanesulfonamide?
N-(5-chloro-2-methoxyphenyl)-N-[(2R)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]methanesulfonamide has a molecular weight of 530.07 g/mol, XLogP of 2.34, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methoxyphenyl)-N-[(2R)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]methanesulfonamide is sourced from PubChem (CID 98054106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).