(2S)-2-[(3-bromophenyl)sulfonylamino]-N-(1-cyanocyclopropyl)-4-methylpentanamide

C16H20BrN3O3S — CID 162651062

IUPAC(2S)-2-[(3-bromophenyl)sulfonylamino]-N-(1-cyanocyclopropyl)-4-methylpentanamide
SMILESCC(C)C[C@H](NS(=O)(=O)c1cccc(Br)c1)C(=O)NC1(C#N)CC1
InChIInChI=1S/C16H20BrN3O3S/c1-11(2)8-14(15(21)19-16(10-18)6-7-16)20-24(22,23)13-5-3-4-12(17)9-13/h3-5,9,11,14,20H,6-8H2,1-2H3,(H,19,21)/t14-/m0/s1
InChIKeyIRZHJAGVDPAPOG-AWEZNQCLSA-N
MW414.33 g/mol
LogP2.31
Rot. Bonds7

About (2S)-2-[(3-bromophenyl)sulfonylamino]-N-(1-cyanocyclopropyl)-4-methylpentanamide

(2S)-2-[(3-bromophenyl)sulfonylamino]-N-(1-cyanocyclopropyl)-4-methylpentanamide (PubChem CID 162651062) has the molecular formula C16H20BrN3O3S and a molecular weight of 414.33 g/mol. Its IUPAC name is (2S)-2-[(3-bromophenyl)sulfonylamino]-N-(1-cyanocyclopropyl)-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-[(3-bromophenyl)sulfonylamino]-N-(1-cyanocyclopropyl)-4-methylpentanamide
PubChem CID162651062
Molecular FormulaC16H20BrN3O3S
Molecular Weight414.33 g/mol
Exact Mass413.04
IUPAC Name(2S)-2-[(3-bromophenyl)sulfonylamino]-N-(1-cyanocyclopropyl)-4-methylpentanamide
SMILESCC(C)C[C@H](NS(=O)(=O)c1cccc(Br)c1)C(=O)NC1(C#N)CC1
InChIInChI=1S/C16H20BrN3O3S/c1-11(2)8-14(15(21)19-16(10-18)6-7-16)20-24(22,23)13-5-3-4-12(17)9-13/h3-5,9,11,14,20H,6-8H2,1-2H3,(H,19,21)/t14-/m0/s1
InChIKeyIRZHJAGVDPAPOG-AWEZNQCLSA-N
XLogP2.31
TPSA99.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.33
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-bromophenyl)sulfonylamino]-N-(1-cyanocyclopropyl)-4-methylpentanamide?
The IUPAC name of (2S)-2-[(3-bromophenyl)sulfonylamino]-N-(1-cyanocyclopropyl)-4-methylpentanamide (CID 162651062) is (2S)-2-[(3-bromophenyl)sulfonylamino]-N-(1-cyanocyclopropyl)-4-methylpentanamide.
What is the SMILES notation for (2S)-2-[(3-bromophenyl)sulfonylamino]-N-(1-cyanocyclopropyl)-4-methylpentanamide?
The canonical SMILES for (2S)-2-[(3-bromophenyl)sulfonylamino]-N-(1-cyanocyclopropyl)-4-methylpentanamide is CC(C)C[C@H](NS(=O)(=O)c1cccc(Br)c1)C(=O)NC1(C#N)CC1.
What is the InChIKey of (2S)-2-[(3-bromophenyl)sulfonylamino]-N-(1-cyanocyclopropyl)-4-methylpentanamide?
The InChIKey is IRZHJAGVDPAPOG-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H20BrN3O3S/c1-11(2)8-14(15(21)19-16(10-18)6-7-16)20-24(22,23)13-5-3-4-12(17)9-13/h3-5,9,11,14,20H,6-8H2,1-2H3,(H,19,21)/t14-/m0/s1.
What are the key properties of (2S)-2-[(3-bromophenyl)sulfonylamino]-N-(1-cyanocyclopropyl)-4-methylpentanamide?
(2S)-2-[(3-bromophenyl)sulfonylamino]-N-(1-cyanocyclopropyl)-4-methylpentanamide has a molecular weight of 414.33 g/mol, XLogP of 2.31, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-bromophenyl)sulfonylamino]-N-(1-cyanocyclopropyl)-4-methylpentanamide is sourced from PubChem (CID 162651062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).