(2R)-2-[(5-bromo-2-methoxyphenyl)sulfonylamino]-4-methyl-N-(1H-pyrazol-5-yl)pentanamide

C16H21BrN4O4S — CID 96535919

IUPAC(2R)-2-[(5-bromo-2-methoxyphenyl)sulfonylamino]-4-methyl-N-(1H-pyrazol-5-yl)pentanamide
SMILESCOc1ccc(Br)cc1S(=O)(=O)N[C@H](CC(C)C)C(=O)Nc1ccn[nH]1
InChIInChI=1S/C16H21BrN4O4S/c1-10(2)8-12(16(22)19-15-6-7-18-20-15)21-26(23,24)14-9-11(17)4-5-13(14)25-3/h4-7,9-10,12,21H,8H2,1-3H3,(H2,18,19,20,22)/t12-/m1/s1
InChIKeyPUTAVHKGOTZWHH-GFCCVEGCSA-N
MW445.34 g/mol
LogP2.51
Rot. Bonds8

About (2R)-2-[(5-bromo-2-methoxyphenyl)sulfonylamino]-4-methyl-N-(1H-pyrazol-5-yl)pentanamide

(2R)-2-[(5-bromo-2-methoxyphenyl)sulfonylamino]-4-methyl-N-(1H-pyrazol-5-yl)pentanamide (PubChem CID 96535919) has the molecular formula C16H21BrN4O4S and a molecular weight of 445.34 g/mol. Its IUPAC name is (2R)-2-[(5-bromo-2-methoxyphenyl)sulfonylamino]-4-methyl-N-(1H-pyrazol-5-yl)pentanamide.

Molecular Properties

Compound Name(2R)-2-[(5-bromo-2-methoxyphenyl)sulfonylamino]-4-methyl-N-(1H-pyrazol-5-yl)pentanamide
PubChem CID96535919
Molecular FormulaC16H21BrN4O4S
Molecular Weight445.34 g/mol
Exact Mass444.05
IUPAC Name(2R)-2-[(5-bromo-2-methoxyphenyl)sulfonylamino]-4-methyl-N-(1H-pyrazol-5-yl)pentanamide
SMILESCOc1ccc(Br)cc1S(=O)(=O)N[C@H](CC(C)C)C(=O)Nc1ccn[nH]1
InChIInChI=1S/C16H21BrN4O4S/c1-10(2)8-12(16(22)19-15-6-7-18-20-15)21-26(23,24)14-9-11(17)4-5-13(14)25-3/h4-7,9-10,12,21H,8H2,1-3H3,(H2,18,19,20,22)/t12-/m1/s1
InChIKeyPUTAVHKGOTZWHH-GFCCVEGCSA-N
XLogP2.51
TPSA113.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.34
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(5-bromo-2-methoxyphenyl)sulfonylamino]-4-methyl-N-(1H-pyrazol-5-yl)pentanamide?
The IUPAC name of (2R)-2-[(5-bromo-2-methoxyphenyl)sulfonylamino]-4-methyl-N-(1H-pyrazol-5-yl)pentanamide (CID 96535919) is (2R)-2-[(5-bromo-2-methoxyphenyl)sulfonylamino]-4-methyl-N-(1H-pyrazol-5-yl)pentanamide.
What is the SMILES notation for (2R)-2-[(5-bromo-2-methoxyphenyl)sulfonylamino]-4-methyl-N-(1H-pyrazol-5-yl)pentanamide?
The canonical SMILES for (2R)-2-[(5-bromo-2-methoxyphenyl)sulfonylamino]-4-methyl-N-(1H-pyrazol-5-yl)pentanamide is COc1ccc(Br)cc1S(=O)(=O)N[C@H](CC(C)C)C(=O)Nc1ccn[nH]1.
What is the InChIKey of (2R)-2-[(5-bromo-2-methoxyphenyl)sulfonylamino]-4-methyl-N-(1H-pyrazol-5-yl)pentanamide?
The InChIKey is PUTAVHKGOTZWHH-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H21BrN4O4S/c1-10(2)8-12(16(22)19-15-6-7-18-20-15)21-26(23,24)14-9-11(17)4-5-13(14)25-3/h4-7,9-10,12,21H,8H2,1-3H3,(H2,18,19,20,22)/t12-/m1/s1.
What are the key properties of (2R)-2-[(5-bromo-2-methoxyphenyl)sulfonylamino]-4-methyl-N-(1H-pyrazol-5-yl)pentanamide?
(2R)-2-[(5-bromo-2-methoxyphenyl)sulfonylamino]-4-methyl-N-(1H-pyrazol-5-yl)pentanamide has a molecular weight of 445.34 g/mol, XLogP of 2.51, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(5-bromo-2-methoxyphenyl)sulfonylamino]-4-methyl-N-(1H-pyrazol-5-yl)pentanamide is sourced from PubChem (CID 96535919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).