(3R)-4-(5-bromo-2-methoxyphenyl)sulfonyl-3-(3,5-dimethyl-1H-pyrazol-4-yl)morpholine

C16H20BrN3O4S — CID 97251666

IUPAC(3R)-4-(5-bromo-2-methoxyphenyl)sulfonyl-3-(3,5-dimethyl-1H-pyrazol-4-yl)morpholine
SMILESCOc1ccc(Br)cc1S(=O)(=O)N1CCOC[C@H]1c1c(C)n[nH]c1C
InChIInChI=1S/C16H20BrN3O4S/c1-10-16(11(2)19-18-10)13-9-24-7-6-20(13)25(21,22)15-8-12(17)4-5-14(15)23-3/h4-5,8,13H,6-7,9H2,1-3H3,(H,18,19)/t13-/m0/s1
InChIKeyDMVBZYDHGNNFDB-ZDUSSCGKSA-N
MW430.32 g/mol
LogP2.56
Rot. Bonds4

About (3R)-4-(5-bromo-2-methoxyphenyl)sulfonyl-3-(3,5-dimethyl-1H-pyrazol-4-yl)morpholine

(3R)-4-(5-bromo-2-methoxyphenyl)sulfonyl-3-(3,5-dimethyl-1H-pyrazol-4-yl)morpholine (PubChem CID 97251666) has the molecular formula C16H20BrN3O4S and a molecular weight of 430.32 g/mol. Its IUPAC name is (3R)-4-(5-bromo-2-methoxyphenyl)sulfonyl-3-(3,5-dimethyl-1H-pyrazol-4-yl)morpholine.

Molecular Properties

Compound Name(3R)-4-(5-bromo-2-methoxyphenyl)sulfonyl-3-(3,5-dimethyl-1H-pyrazol-4-yl)morpholine
PubChem CID97251666
Molecular FormulaC16H20BrN3O4S
Molecular Weight430.32 g/mol
Exact Mass429.04
IUPAC Name(3R)-4-(5-bromo-2-methoxyphenyl)sulfonyl-3-(3,5-dimethyl-1H-pyrazol-4-yl)morpholine
SMILESCOc1ccc(Br)cc1S(=O)(=O)N1CCOC[C@H]1c1c(C)n[nH]c1C
InChIInChI=1S/C16H20BrN3O4S/c1-10-16(11(2)19-18-10)13-9-24-7-6-20(13)25(21,22)15-8-12(17)4-5-14(15)23-3/h4-5,8,13H,6-7,9H2,1-3H3,(H,18,19)/t13-/m0/s1
InChIKeyDMVBZYDHGNNFDB-ZDUSSCGKSA-N
XLogP2.56
TPSA84.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.32
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-(5-bromo-2-methoxyphenyl)sulfonyl-3-(3,5-dimethyl-1H-pyrazol-4-yl)morpholine?
The IUPAC name of (3R)-4-(5-bromo-2-methoxyphenyl)sulfonyl-3-(3,5-dimethyl-1H-pyrazol-4-yl)morpholine (CID 97251666) is (3R)-4-(5-bromo-2-methoxyphenyl)sulfonyl-3-(3,5-dimethyl-1H-pyrazol-4-yl)morpholine.
What is the SMILES notation for (3R)-4-(5-bromo-2-methoxyphenyl)sulfonyl-3-(3,5-dimethyl-1H-pyrazol-4-yl)morpholine?
The canonical SMILES for (3R)-4-(5-bromo-2-methoxyphenyl)sulfonyl-3-(3,5-dimethyl-1H-pyrazol-4-yl)morpholine is COc1ccc(Br)cc1S(=O)(=O)N1CCOC[C@H]1c1c(C)n[nH]c1C.
What is the InChIKey of (3R)-4-(5-bromo-2-methoxyphenyl)sulfonyl-3-(3,5-dimethyl-1H-pyrazol-4-yl)morpholine?
The InChIKey is DMVBZYDHGNNFDB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H20BrN3O4S/c1-10-16(11(2)19-18-10)13-9-24-7-6-20(13)25(21,22)15-8-12(17)4-5-14(15)23-3/h4-5,8,13H,6-7,9H2,1-3H3,(H,18,19)/t13-/m0/s1.
What are the key properties of (3R)-4-(5-bromo-2-methoxyphenyl)sulfonyl-3-(3,5-dimethyl-1H-pyrazol-4-yl)morpholine?
(3R)-4-(5-bromo-2-methoxyphenyl)sulfonyl-3-(3,5-dimethyl-1H-pyrazol-4-yl)morpholine has a molecular weight of 430.32 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-(5-bromo-2-methoxyphenyl)sulfonyl-3-(3,5-dimethyl-1H-pyrazol-4-yl)morpholine is sourced from PubChem (CID 97251666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).